Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle

diff test-data/createMSP_output_av_inter.msp @ 1:92dbd3a31caf draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author: tomnl
date: Tue, 04 Jun 2019 10:38:28 -0400
parents: fc9bb7e49a3a
children: a90832e6acb2
--- a/test-data/createMSP_output_av_inter.msp	Fri May 24 09:02:25 2019 -0400
+++ b/test-data/createMSP_output_av_inter.msp	Tue Jun 04 10:38:28 2019 -0400
@@ -2,17 +2,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-112.050884246826	502873.46875	100
-126.53768157959	2499.31469726562	0.5
-
-RECORD_TITLE:  MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
-XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
@@ -22,17 +12,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-112.999992370605	67035.0703125	0.63
-113.03479385376	10613844.25	100
-
-RECORD_TITLE:  MZ:113.0354 | RT:83.4 | grpid:14 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.999992370605	67035.0703125	0.63
@@ -42,18 +22,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-116.016647338867	4672.2880859375	2.97
-116.070896148682	157547.453125	100
-116.107257843018	6525.58282470703	4.14
-
-RECORD_TITLE:  MZ:116.0706 | RT:47.7 | grpid:17 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
-AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
-XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016647338867	4672.2880859375	2.97
@@ -64,16 +33,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-132.102035522461	338114.46875	100
-
-RECORD_TITLE:  MZ:132.1018 | RT:73.5 | grpid:41 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
-AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
-XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102035522461	338114.46875	100
@@ -82,32 +42,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
-104.860054016113	30638.400390625	0.26
-109.06566619873	2550.77392578125	0.02
-110.028198242188	67928.296875	0.58
-110.035272598267	511818.559082031	4.38
-110.559509277344	33952.66015625	0.29
-112.050750732422	24920.3304443359	0.21
-119.020355224609	16488.48828125	0.14
-119.035472869873	376451.501953125	3.22
-127.993309020996	1960.09631347656	0.02
-128.04508972168	18434.0234375	0.16
-128.045852661133	75962.28125	0.65
-136.124038696289	2269.25805664062	0.02
-137.045829772949	11689172.5	100
-138.029312133789	2125.6455078125	0.02
-138.030548095703	43127.65234375	0.37
-154.112442016602	2006.76232910156	0.02
-159.283874511719	2343.61376953125	0.02
-
-RECORD_TITLE:  MZ:137.0456 | RT:127 | grpid:47 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
-XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.26
@@ -132,18 +67,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-110.060352325439	34625.283203125	7.61
-110.072189331055	8668.18530273438	1.9
-138.054901123047	455046.234375	100
-
-RECORD_TITLE:  MZ:138.0547 | RT:50.7 | grpid:48 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
-AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
-XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 110.060352325439	34625.283203125	7.61
@@ -154,23 +78,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-110.035133361816	4197.11962890625	0.87
-111.032066345215	3606.22302246094	0.75
-111.038753509521	22056.884765625	4.56
-120.031585693359	3442.69409179688	0.71
-120.038921356201	14920.083984375	3.08
-131.267166137695	2650.74243164062	0.55
-137.396865844727	3584.59228515625	0.74
-138.050010681152	483746.53125	100
-
-RECORD_TITLE:  MZ:138.0487 | RT:127 | grpid:49 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
-XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.035133361816	4197.11962890625	0.87
@@ -186,19 +94,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-108.959754943848	2408.8056640625	0.05
-114.089179992676	568595.515625	10.75
-140.06812286377	5286829.375	100
-143.032638549805	2735.88037109375	0.05
-
-RECORD_TITLE:  MZ:140.0678 | RT:46.2 | grpid:51 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
-XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.959754943848	2408.8056640625	0.05
@@ -210,34 +106,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-100.021862030029	18680.7416992188	0.38
-101.070411682129	2306.69653320312	0.05
-102.055847167969	2466.92114257812	0.05
-108.055778503418	11361.3504638672	0.23
-112.465751647949	20960.951171875	0.42
-114.566963195801	2266.10009765625	0.05
-115.129852294922	2413.13818359375	0.05
-118.065389633179	17228.7104492188	0.35
-125.844314575195	2225.98388671875	0.04
-128.070281982422	32862.80078125	0.66
-128.070991516113	7382.12426757812	0.15
-130.04967880249	12921.7691040039	0.26
-130.086532592773	3415.60205078125	0.07
-144.766357421875	23252.271484375	0.47
-146.028373718262	7016.0517578125	0.14
-146.059921264648	10817.2392578125	0.22
-146.117538452148	4981335.953125	100
-147.075866699219	2905.49487304688	0.06
-150.785629272461	2500.5302734375	0.05
-
-RECORD_TITLE:  MZ:146.1174 | RT:46.2 | grpid:62 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
-XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 100.021862030029	18680.7416992188	0.38
@@ -264,39 +133,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 24
-PK$PEAK: m/z int. rel.int.
-101.071350097656	3517.31768798828	0.11
-102.047164916992	3041.80541992188	0.09
-102.055267333984	4384.31787109375	0.13
-103.048835754395	5009.00244140625	0.15
-103.054626464844	208935.12890625	6.39
-112.236755371094	2519.7568359375	0.08
-119.049339294434	3269072.0625	100
-120.011459350586	3004.84851074219	0.09
-123.77320098877	3188.40380859375	0.1
-124.979553222656	2343.61987304688	0.07
-126.545722961426	2381.10522460938	0.07
-129.07007598877	3479.66351318359	0.11
-129.10237121582	3090.92822265625	0.09
-130.05001449585	67457.0048828125	2.06
-130.076995849609	5364.62841796875	0.16
-130.086269378662	95221.994140625	2.91
-131.550384521484	3396.27563476562	0.1
-136.545654296875	2581.0390625	0.08
-147.043979644775	923498.71875	28.25
-147.079299926758	12881.609375	0.39
-147.080383300781	14796.041015625	0.45
-147.112648010254	9715.71276855469	0.3
-152.669158935547	2885.892578125	0.09
-160.075782775879	5639.66687011719	0.17
-
-RECORD_TITLE:  MZ:147.0438 | RT:70.5 | grpid:63 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.071350097656	3517.31768798828	0.11
@@ -328,34 +165,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-102.001239776611	494904.296875	28.13
-102.037693023682	32286.736328125	1.84
-102.055305480957	25863.833984375	1.47
-102.902954101562	2297.19018554688	0.13
-103.082748413086	2655.95483398438	0.15
-120.011615753174	1759045.5	100
-122.01634979248	2559.43994140625	0.15
-130.050086975098	16121.740234375	0.92
-130.086097717285	5192.6826171875	0.3
-131.052658081055	3329.10791015625	0.19
-131.053466796875	4939.97802734375	0.28
-131.089218139648	4804.13818359375	0.27
-131.089935302734	3828.04296875	0.22
-133.019264221191	32773.8134765625	1.86
-134.02668762207	3603.13940429688	0.2
-134.027465820312	5199.03125	0.3
-148.042625427246	1528721.5625	86.91
-157.48600769043	2885.98486328125	0.16
-160.701766967773	2493.13793945312	0.14
-
-RECORD_TITLE:  MZ:148.0427 | RT:64.4 | grpid:66 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.001239776611	494904.296875	28.13
@@ -382,40 +192,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
-PK$PEAK: m/z int. rel.int.
-104.016593933105	35712.279296875	1.48
-109.031856536865	23852.3662109375	0.99
-110.097152709961	2624.76928710938	0.11
-111.011154174805	2415346	100
-112.343109130859	2894.3193359375	0.12
-113.01549911499	5338.9716796875	0.22
-115.005714416504	3792.97241210938	0.16
-116.986122131348	54931.22265625	2.27
-120.011371612549	254724.15625	10.55
-121.015331268311	3790.49938964844	0.16
-121.028656005859	78045.68359375	3.23
-121.038391113281	5323.67114257812	0.22
-121.065780639648	3160.08813476562	0.13
-125.026542663574	18349.87890625	0.76
-129.021514892578	76939.79296875	3.19
-131.049354553223	7661.98791503906	0.32
-132.047546386719	5366.337890625	0.22
-134.026878356934	154087.6953125	6.38
-134.996475219727	54266.62109375	2.25
-136.622482299805	2669.64990234375	0.11
-140.001815795898	5908.6142578125	0.24
-149.026321411133	1661629.9375	68.79
-152.037406921387	23825.5322265625	0.99
-153.007194519043	11686.4731445312	0.48
-158.012702941895	18203.15625	0.75
-
-RECORD_TITLE:  MZ:149.0263 | RT:91.2 | grpid:67 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
-AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
-XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 104.016593933105	35712.279296875	1.48
@@ -448,41 +225,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
-101.579109191895	20766.212890625	0.27
-102.05541229248	2220236.12402344	29.19
-103.99649810791	3555.7119140625	0.05
-103.997314453125	2148.16162109375	0.03
-104.053255081177	7605108.34375	100
-105.000953674316	163845.359375	2.15
-105.037208557129	269623.984375	3.55
-106.336433410645	2694.6591796875	0.04
-115.794555664062	2042.23522949219	0.03
-117.98902130127	2109.99584960938	0.03
-122.007400512695	14145.4965820312	0.19
-122.059936523438	4208.95556640625	0.06
-124.446136474609	1894.35131835938	0.02
-133.03186416626	5109359	67.18
-137.41633605957	30549.828125	0.4
-143.242492675781	2529.74877929688	0.03
-150.027221679688	17690.6416015625	0.23
-150.03832244873	33152.48828125	0.44
-150.058116912842	925014.542236328	12.16
-150.090744018555	4340.6669921875	0.06
-150.09162902832	3476.15454101562	0.05
-150.112060546875	5071.3125	0.07
-150.112930297852	3834.1953125	0.05
-150.127395629883	4024.62670898438	0.05
-150.128646850586	2830.20849609375	0.04
-155.097625732422	22783.2734375	0.3
-
-RECORD_TITLE:  MZ:150.0582 | RT:62.9 | grpid:68 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.579109191895	20766.212890625	0.27
@@ -516,47 +259,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 32
-PK$PEAK: m/z int. rel.int.
-100.120269775391	2219.037109375	0.07
-107.08572769165	9638.64379882812	0.29
-108.01940536499	11101.5715332031	0.33
-108.443885803223	2329.408203125	0.07
-109.10099029541	3362.6435546875	0.1
-110.03524017334	1040448.5625	30.96
-111.044418334961	11947.40625	0.36
-111.080368041992	2874.97290039062	0.09
-113.00806427002	19917.9453125	0.59
-114.882606506348	2383.2900390625	0.07
-115.012451171875	20400.2109375	0.61
-116.986112594604	7131.04992675781	0.21
-121.812217712402	11519.919921875	0.34
-125.060371398926	3947.40478515625	0.12
-125.071716308594	3712.6376953125	0.11
-128.045635223389	210977.275390625	6.28
-134.996379852295	8052.63696289062	0.24
-135.030235290527	26238.5684204102	0.78
-135.080642700195	3373.82641601562	0.1
-135.117233276367	3593.927734375	0.11
-135.805206298828	11823.5634765625	0.35
-136.014175415039	1276133.3359375	37.97
-137.058334350586	2331.7724609375	0.07
-140.413299560547	2165.29467773438	0.06
-146.555084228516	2194.45166015625	0.07
-148.740234375	2312.7158203125	0.07
-153.040702819824	3360667.8125	100
-153.090744018555	15144.04296875	0.45
-153.127330780029	12183.8775634766	0.36
-154.02466583252	1512312.21875	45
-158.011642456055	3504.88745117188	0.1
-168.04069519043	26535.353515625	0.79
-
-RECORD_TITLE:  MZ:153.0407 | RT:84.2 | grpid:72 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
-AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
-XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.120269775391	2219.037109375	0.07
@@ -596,24 +299,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-110.071624755859	233266.3125	49.12
-111.068424224854	75318.78125	15.86
-111.074996948242	474849.578125	100
-121.10139465332	2579.52172851562	0.54
-130.062957763672	212641.395141602	44.78
-139.086585998535	11337.1794433594	2.39
-139.111877441406	3248.52099609375	0.68
-157.080718994141	80493.08203125	16.95
-157.097686767578	8786.46240234375	1.85
-
-RECORD_TITLE:  MZ:156.0762 | RT:47.7 | grpid:75 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
-AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
-XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.071624755859	233266.3125	49.12
@@ -630,31 +316,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
-102.091789245605	36397.75	12.2
-107.244758605957	2121.91967773438	0.71
-110.071487426758	4605.98937988281	1.54
-112.079177856445	4014.5673828125	1.35
-112.087253570557	135874.2734375	45.55
-113.071388244629	4898.7001953125	1.64
-115.08674621582	2881.50634765625	0.97
-116.070934295654	40194.537109375	13.47
-131.929992675781	2230.50756835938	0.75
-141.065773010254	8455.18334960938	2.83
-154.506774902344	2119.57861328125	0.71
-158.092407226562	298314.3125	100
-158.153930664062	75786.8203125	25.41
-158.583435058594	2426.4375	0.81
-159.07698059082	3112.70642089844	1.04
-159.090621948242	2369.67138671875	0.79
-
-RECORD_TITLE:  MZ:158.0912 | RT:43.9 | grpid:77 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
-AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
-XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 102.091789245605	36397.75	12.2
@@ -678,19 +340,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-113.554153442383	2184.888671875	0.2
-140.266235351562	2726.23486328125	0.25
-164.930236816406	1078114.4375	100
-165.09033203125	2780.28442382812	0.26
-
-RECORD_TITLE:  MZ:164.93 | RT:40.2 | grpid:88 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
-AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
-XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -702,41 +352,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
-100.539291381836	3935.75927734375	0.06
-103.047622680664	7486.65576171875	0.11
-103.054666519165	271154.845703125	4.11
-105.04483795166	33739.1015625	0.51
-107.049537658691	8096.30053710938	0.12
-109.065114974976	204048.1640625	3.09
-110.195671081543	2245.8408203125	0.03
-112.572219848633	2393.64599609375	0.04
-118.064872741699	5888.3603515625	0.09
-119.049356460571	3022723.1640625	45.78
-119.961051940918	2566.78955078125	0.04
-120.056350708008	3493.94995117188	0.05
-120.057350158691	6141.52197265625	0.09
-120.808494567871	3175.38256835938	0.05
-121.065013885498	158455.069091797	2.4
-123.044193267822	6602083.125	100
-135.623550415039	2902.09716796875	0.04
-137.049652099609	5130.408203125	0.08
-137.059581756592	146661.445068359	2.22
-137.070190429688	8523.322265625	0.13
-137.0966796875	2327.9169921875	0.04
-147.043960571289	1275341.73632812	19.32
-160.074890136719	7089.93896484375	0.11
-164.0703125	23256.6977539062	0.35
-165.05456161499	358915.645507812	5.44
-165.091033935547	3725.4970703125	0.06
-
-RECORD_TITLE:  MZ:165.0545 | RT:70.5 | grpid:89 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.06
@@ -770,25 +386,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-107.060688018799	14660.7255859375	0.26
-109.076358795166	926656.0625	16.67
-124.087062835693	5558419.25	100
-125.071048736572	100587.65625	1.81
-126.102569580078	26511.75390625	0.48
-152.082084655762	6166.54272460938	0.11
-153.064628601074	7258.8037109375	0.13
-153.065475463867	16002.173828125	0.29
-153.075119018555	9385.91162109375	0.17
-170.09236907959	1250927.875	22.51
-
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
-AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
-XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 107.060688018799	14660.7255859375	0.26
@@ -806,26 +404,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-105.042713165283	16808.7358398438	1.11
-119.994201660156	3506.71118164062	0.23
-132.053298950195	6451.77587890625	0.43
-133.037307739258	324738.65625	21.5
-134.069061279297	18188.61328125	1.2
-139.946014404297	3551.38818359375	0.24
-160.047637939453	14908.2802734375	0.99
-160.048583984375	23262.9453125	1.54
-161.032402038574	5563.55102539062	0.37
-178.058639526367	1510599.6875	100
-182.990447998047	3695.43188476562	0.24
-
-RECORD_TITLE:  MZ:178.0573 | RT:45.4 | grpid:106 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
-AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
-XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 105.042713165283	16808.7358398438	1.11
@@ -844,27 +423,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-103.054681777954	113428.3828125	1.71
-107.049457550049	85312.125	1.28
-109.065076828003	87073.6279296875	1.31
-118.065277099609	100104.348632812	1.51
-119.049367904663	2614291.5625	39.36
-121.06492805481	120164.5390625	1.81
-123.044221878052	4717048.75	71.01
-136.075645446777	6642431.25	100
-137.059688568115	54420.5151367188	0.82
-147.043956756592	1662636.09375	25.03
-165.054576873779	3262966.6875	49.12
-182.081039428711	306476.10546875	4.61
-
-RECORD_TITLE:  MZ:182.081 | RT:70.5 | grpid:114 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.054681777954	113428.3828125	1.71
@@ -884,32 +443,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
-115.086891174316	12369.7568359375	8.02
-116.070854187012	90257.0703125	58.5
-118.086570739746	154277.84765625	100
-129.102462768555	14589.509765625	9.46
-130.086441040039	16181.8889160156	10.49
-133.097732543945	11934.60546875	7.74
-143.117973327637	42723.603515625	27.69
-144.113090515137	38923.36328125	25.23
-158.09294128418	10558.861328125	6.84
-172.108360290527	9562.09716796875	6.2
-183.845306396484	3709.67822265625	2.4
-189.122100830078	29789.7734375	19.31
-189.123382568359	82376.6484375	53.39
-189.135848999023	52375.484375	33.95
-189.136917114258	98533.8515625	63.87
-189.159866333008	3757.07299804688	2.44
-207.453216552734	2729.31713867188	1.77
-
-RECORD_TITLE:  MZ:189.1238 | RT:49.2 | grpid:127 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
-AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
-XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 115.086891174316	12369.7568359375	8.02
@@ -934,26 +468,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-102.055397033691	6061.30029296875	0.19
-111.853385925293	4386.8701171875	0.14
-115.874839782715	4441.072265625	0.14
-116.986557006836	4422.6650390625	0.14
-120.003273010254	7490.83056640625	0.23
-120.065788269043	36437.609375	1.13
-130.024032592773	6415.89990234375	0.2
-133.80451965332	5088.212890625	0.16
-173.029708862305	610622	18.98
-191.040267944336	3217774.75	100
-191.076446533203	999525	31.06
-
-RECORD_TITLE:  MZ:191.0419 | RT:41.7 | grpid:131 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
-AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
-XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -972,24 +487,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-102.055397033691	3442.68041992188	4.92
-104.053359985352	70038.1953125	100
-133.031921386719	29066.0625	41.5
-144.065444946289	54286.5	77.51
-146.063888549805	4671.99365234375	6.67
-150.05842590332	24492.08984375	34.97
-171.473907470703	2700.43920898438	3.86
-181.562118530273	2402.322265625	3.43
-193.007995605469	2239.99389648438	3.2
-
-RECORD_TITLE:  MZ:192.07 | RT:121.8 | grpid:134 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
-AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
-XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -1006,22 +504,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-103.315864562988	2078.95581054688	57.1
-125.504974365234	2372.77172851562	65.17
-141.887588500977	2384.751953125	65.5
-146.027267456055	2972.51196289062	81.64
-158.080490112305	2836.72119140625	77.91
-158.081451416016	3618.328125	99.38
-194.03254699707	3640.81140136719	100
-
-RECORD_TITLE:  MZ:194.034 | RT:45.4 | grpid:136 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
-AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
-XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	57.1
@@ -1036,31 +519,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
-112.010238647461	2995.43188476562	0.14
-117.042625427246	5699.3125	0.28
-117.987670898438	69695.6328125	3.37
-123.095741271973	2928.32397460938	0.14
-127.032516479492	12711.5666503906	0.62
-132.053337097168	38099.525390625	1.84
-140.045013427734	2847.90087890625	0.14
-140.994979858398	36973.73828125	1.79
-142.598937988281	2839.74487304688	0.14
-146.361755371094	2998.41796875	0.15
-154.03507232666	12881.8227539062	0.62
-155.018844604492	3944.63305664062	0.19
-182.029487609863	5125.34423828125	0.25
-183.013626098633	4026.23034667969	0.19
-200.040573120117	2066456.25	100
-207.421112060547	3210.24487304688	0.16
-
-RECORD_TITLE:  MZ:200.039 | RT:43.9 | grpid:143 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
-AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
-XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -1084,33 +543,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 18
-PK$PEAK: m/z int. rel.int.
-116.071062088013	17376.2722167969	5.66
-119.019195556641	2770.42236328125	0.9
-125.07137298584	5385.11376953125	1.75
-130.085556030273	6449.21875	2.1
-132.101989746094	307195.5078125	100
-138.387115478516	2774.31958007812	0.9
-140.106964111328	22111.2734375	7.2
-157.133731842041	32506.7156982422	10.58
-158.128875732422	15111.2236328125	4.92
-161.096382141113	8885.09887695312	2.89
-170.445693969727	5899.7978515625	1.92
-185.7109375	6658.5439453125	2.17
-203.111068725586	10820.138671875	3.52
-203.120208740234	7331.47412109375	2.39
-203.138000488281	101691.2578125	33.1
-203.139312744141	47779.91796875	15.55
-203.152606964111	14545.0900268555	4.73
-204.817932128906	6029.38134765625	1.96
-
-RECORD_TITLE:  MZ:203.139 | RT:72 | grpid:150 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
-AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
-XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 116.071062088013	17376.2722167969	5.66
@@ -1136,41 +569,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
-101.024070739746	2549.65844726562	0.09
-103.039485931396	24553.8669433594	0.91
-103.384941101074	28550.306640625	1.06
-109.028610229492	9569.9111328125	0.35
-110.023971557617	2709.85107421875	0.1
-113.250282287598	26210.8046875	0.97
-116.070835113525	52000.734375	1.92
-117.074264526367	58102.080078125	2.15
-124.08716583252	16795.25390625	0.62
-125.880447387695	2691.83837890625	0.1
-126.055076599121	70309.458984375	2.6
-127.039108276367	3200.34375	0.12
-129.07829284668	98631.4765625	3.65
-138.054885864258	117277.533203125	4.34
-144.065483093262	36720.7529296875	1.36
-144.090408325195	25124.802734375	0.93
-144.10181427002	386357.205078125	14.28
-145.037979125977	4413.583984375	0.16
-145.049507141113	1174786.94335938	43.44
-145.060363769531	5262.61083984375	0.19
-162.07600402832	4448.66784667969	0.16
-168.065170288086	16167.7177734375	0.6
-173.963897705078	26845.693359375	0.99
-186.075775146484	5275.0185546875	0.2
-186.56770324707	2513.05346679688	0.09
-204.122978210449	2704658.19140625	100
-
-RECORD_TITLE:  MZ:204.1213 | RT:56.8 | grpid:152 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
-AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
-XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.024070739746	2549.65844726562	0.09
@@ -1204,34 +603,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-102.055213928223	14664.9248046875	10.68
-104.992233276367	2625.12451171875	1.91
-120.00316619873	3167.53002929688	2.31
-120.065727233887	39810.953125	28.98
-125.714157104492	2278.95581054688	1.66
-125.770439147949	2413.32568359375	1.76
-130.049896240234	9405.2138671875	6.85
-145.133407592773	2169.822265625	1.58
-146.981994628906	18833.076171875	13.71
-147.985076904297	12737.52734375	9.27
-149.018768310547	3681.16088867188	2.68
-169.94026184082	2372.8515625	1.73
-177.024551391602	9060.5927734375	6.6
-189.087188720703	11364.271484375	8.27
-207.014282226562	137352.125	100
-207.034118652344	5699.5263671875	4.15
-207.052230834961	15843.6455078125	11.54
-207.098617553711	2919.48852539062	2.13
-207.174377441406	3961.92211914062	2.88
-
-RECORD_TITLE:  MZ:207.016 | RT:41.8 | grpid:158 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
-AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
-XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -1258,29 +630,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
-100.022003173828	18210.814453125	0.48
-112.021865844727	105520.359375	2.8
-112.029098510742	4534.3564453125	0.12
-127.032608032227	3771385.25	100
-129.048873901367	9994.1298828125	0.26
-137.094848632812	40517.13671875	1.07
-139.032440185547	14027.0390625	0.37
-141.000549316406	32761.166015625	0.87
-141.048263549805	10484.16796875	0.28
-158.02702331543	16497.7265625	0.44
-170.074661254883	55442.0390625	1.47
-197.064270019531	5371.8564453125	0.14
-197.093124389648	3679.029296875	0.1
-214.064468383789	307880.84375	8.16
-
-RECORD_TITLE:  MZ:214.0624 | RT:55.4 | grpid:172 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
-AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
-XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -1302,18 +652,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-129.054916381836	3304.31335449219	28.7
-159.066215515137	3238.22875976562	28.13
-218.138671875	11511.6791992188	100
-
-RECORD_TITLE:  MZ:218.1384 | RT:89.6 | grpid:180 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
-AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
-XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 129.054916381836	3304.31335449219	28.7
@@ -1324,38 +663,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
-105.063270568848	4203.001953125	0.19
-110.096893310547	4522.54443359375	0.21
-112.11270904541	5338.60205078125	0.24
-116.986259460449	5649.759765625	0.26
-117.065921783447	4423.58276367188	0.2
-119.085418701172	4587.7412109375	0.21
-121.101333618164	5698.80517578125	0.26
-126.091411590576	18157.0063476562	0.83
-128.10718536377	111406.86328125	5.09
-132.101951599121	2189822.5	100
-133.101219177246	5414.54345703125	0.25
-155.117767333984	24587.1943359375	1.12
-161.132385253906	6279.27978515625	0.29
-172.096343994141	31113.580078125	1.42
-172.097229003906	28655.04296875	1.31
-173.12841796875	984785.375	44.97
-180.904510498047	3674.49365234375	0.17
-201.123176574707	136627.3984375	6.24
-202.754135131836	3789.76586914062	0.17
-203.142929077148	100537.1796875	4.59
-219.133995056152	205882.671875	9.4
-219.17414855957	312209.53125	14.26
-222.249847412109	3721.74389648438	0.17
-
-RECORD_TITLE:  MZ:219.1345 | RT:84.2 | grpid:182 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
-AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
-XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.19
@@ -1386,65 +694,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 50
-PK$PEAK: m/z int. rel.int.
-109.063594818115	4099.17810058594	0.09
-110.071586608887	4606571.125	100
-111.055355072021	16824.1384277344	0.37
-112.087244033813	31606.4399414062	0.69
-114.961769104004	4038.513671875	0.09
-116.062522888184	5434.8310546875	0.12
-116.070899963379	108820.723754883	2.36
-120.884796142578	3409.80908203125	0.07
-122.071460723877	668040.0546875	14.5
-124.08678817749	5013.32995605469	0.11
-128.031921386719	62183.078125	1.35
-134.071258544922	4929.89697265625	0.11
-136.086967468262	36068.7158203125	0.78
-138.06615447998	43180.4565429688	0.94
-139.050079345703	7219.65087890625	0.16
-139.05094909668	6357.27099609375	0.14
-145.14469909668	3823.6279296875	0.08
-146.07105255127	77607.84375	1.68
-147.054962158203	5208.69189453125	0.11
-148.086982727051	6629.76416015625	0.14
-150.785430908203	5283.994140625	0.11
-152.081787109375	224660.015625	4.88
-153.128067016602	3270.22680664062	0.07
-154.060882568359	5990.9248046875	0.13
-156.076755523682	1901705.28125	41.28
-159.049118041992	4586.6982421875	0.1
-163.965179443359	4605.9501953125	0.1
-164.081802368164	596054.265625	12.94
-164.141479492188	5804.94580078125	0.13
-166.061492919922	7163.70751953125	0.16
-166.096435546875	3583.4150390625	0.08
-166.09748840332	7788.17895507812	0.17
-178.063537597656	5560.33203125	0.12
-180.076679229736	171533.73828125	3.72
-181.108413696289	421327.8359375	9.15
-182.090789794922	6439.70166015625	0.14
-182.092300415039	18926.6875	0.41
-185.092224121094	28311.791015625	0.61
-185.227569580078	5673.0751953125	0.12
-192.076854705811	105337.634765625	2.29
-198.087059020996	60026.3125	1.3
-198.102767944336	5951.31640625	0.13
-198.869476318359	3270.02294921875	0.07
-209.103118896484	71219.1015625	1.55
-209.104988098145	47095.048828125	1.02
-210.0871925354	787180.640625	17.09
-224.923370361328	3780.64306640625	0.08
-227.097503662109	23334.078125	0.51
-227.113609313965	227937.2578125	4.95
-227.117202758789	127066.21484375	2.76
-
-RECORD_TITLE:  MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
-XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 109.063594818115	4099.17810058594	0.09
@@ -1502,27 +752,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-114.05523109436	66915.3701171875	5.81
-114.091661453247	33961.0014648438	2.95
-116.070810317993	22184.2001953125	1.93
-118.086498260498	101098.829101562	8.78
-124.075803756714	91827.01171875	7.98
-126.091516494751	15682.7749023438	1.36
-138.09118270874	16932.7791748047	1.47
-142.086242675781	627497.8125	54.52
-155.118011474609	11454.3654785156	1
-170.080986022949	42620.857421875	3.7
-183.112724304199	127935.296875	11.12
-229.154579162598	1150887.0625	100
-
-RECORD_TITLE:  MZ:229.1544 | RT:110.4 | grpid:205 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
-AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
-XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 114.05523109436	66915.3701171875	5.81
@@ -1542,44 +772,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 29
-PK$PEAK: m/z int. rel.int.
-100.23999786377	2375.47680664062	3.65
-103.442092895508	2566.20703125	3.94
-118.637107849121	2638.11669921875	4.05
-133.330627441406	2652.22534179688	4.07
-134.948608398438	2629.12426757812	4.04
-139.023971557617	2837.33520507812	4.36
-144.102348327637	9560.11743164062	14.68
-154.53678894043	2769.9482421875	4.25
-155.723358154297	2731.0634765625	4.19
-157.907409667969	2933.0439453125	4.5
-166.047752380371	12590.408203125	19.33
-167.984619140625	2446.177734375	3.76
-170.596984863281	2782.6201171875	4.27
-170.705688476562	2597.7197265625	3.99
-171.065044403076	50429.2275390625	77.43
-175.505096435547	2865.88891601562	4.4
-175.522003173828	2354.20971679688	3.61
-184.334548950195	2978.513671875	4.57
-198.879165649414	3006.13061523438	4.62
-199.904586791992	2728.13745117188	4.19
-204.917419433594	2715.51708984375	4.17
-224.660781860352	2611.29052734375	4.01
-230.046417236328	4664.95068359375	7.16
-230.048034667969	3023.58984375	4.64
-230.074829101562	3314.45288085938	5.09
-230.138221740723	65130.369140625	100
-230.155090332031	8631.9453125	13.25
-230.157638549805	8235.0732421875	12.64
-252.623626708984	2589.5390625	3.98
-
-RECORD_TITLE:  MZ:230.1402 | RT:116.8 | grpid:206 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
-AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
-XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 100.23999786377	2375.47680664062	3.65
@@ -1616,25 +809,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-111.466903686523	3197.19702148438	12.37
-116.07112121582	3271.9736328125	12.66
-116.427024841309	2544.30590820312	9.85
-118.086345672607	25840.970703125	100
-132.357925415039	2541.77392578125	9.84
-134.190277099609	2779.22607421875	10.76
-179.655456542969	2593.84716796875	10.04
-185.16487121582	8175.68310546875	31.64
-231.170913696289	13019.9536132812	50.38
-242.216293334961	3109.39599609375	12.03
-
-RECORD_TITLE:  MZ:231.1694 | RT:130.8 | grpid:209 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
-AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
-XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 111.466903686523	3197.19702148438	12.37
@@ -1652,25 +827,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-101.071445465088	51549.6220703125	22.45
-102.055372238159	59090.75	25.73
-120.065715789795	229656.7109375	100
-130.04984664917	47252.4462890625	20.58
-132.101989746094	29734.6357421875	12.95
-142.122745513916	19527.9644775391	8.5
-152.106994628906	4649.77038574219	2.02
-187.144111633301	99860.6418457031	43.48
-215.139053344727	44730.51171875	19.48
-233.149715423584	36734.1889648438	16
-
-RECORD_TITLE:  MZ:233.1492 | RT:66.7 | grpid:214 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
-AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
-XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 101.071445465088	51549.6220703125	22.45
@@ -1688,28 +845,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
-104.992706298828	378396.8125	100
-104.999923706055	7185.41552734375	1.9
-134.019111633301	14298.7292480469	3.78
-146.019165039062	4753.09130859375	1.26
-162.950744628906	3319.13793945312	0.88
-164.879348754883	2862.37036132812	0.76
-171.35090637207	2969.00439453125	0.78
-183.394256591797	2706.86157226562	0.72
-186.895538330078	3287.81958007812	0.87
-186.912002563477	72985.9140625	19.29
-186.995803833008	4622.62060546875	1.22
-204.922698974609	55473.91796875	14.66
-216.667694091797	2451.92456054688	0.65
-
-RECORD_TITLE:  MZ:244.9534 | RT:41 | grpid:234 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
-AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
-XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 104.992706298828	378396.8125	100
@@ -1730,27 +866,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-102.847290039062	7233.47998046875	0.35
-103.039363861084	10410.1005859375	0.51
-113.034893035889	2059466.625	100
-115.039226531982	50216.791015625	2.44
-127.821929931641	6439.4697265625	0.31
-133.049758911133	65999.25390625	3.2
-137.333404541016	5343.7626953125	0.26
-149.172576904297	5415.865234375	0.26
-158.082015991211	5685.69775390625	0.28
-183.691345214844	6732.88623046875	0.33
-245.16056060791	18422.296875	0.89
-269.657653808594	5373.13623046875	0.26
-
-RECORD_TITLE:  MZ:245.0766 | RT:83.4 | grpid:235 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.35
@@ -1770,68 +886,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 53
-PK$PEAK: m/z int. rel.int.
-100.075996398926	13907.2685546875	1.41
-101.071376800537	78530.54296875	7.97
-101.107837677002	13021.5205078125	1.32
-102.055397033691	10497.6481933594	1.06
-105.111312866211	3550.4013671875	0.36
-111.054954528809	3121.79370117188	0.32
-111.055686950684	4715.681640625	0.48
-112.087310791016	33766.8388671875	3.43
-116.070816040039	5874.92333984375	0.6
-117.074378967285	4742.4384765625	0.48
-117.102447509766	34718.7734375	3.52
-118.086410522461	60193.091796875	6.11
-127.533218383789	3126.70092773438	0.32
-129.102493286133	114568.01953125	11.62
-129.113304138184	16345.7446289062	1.66
-130.049964904785	912668.53125	92.58
-130.08634185791	160788.3125	16.31
-130.096298217773	5541.70068359375	0.56
-137.720031738281	2940.19921875	0.3
-138.091659545898	3917.65002441406	0.4
-138.102615356445	11640.97265625	1.18
-144.558670043945	3019.34936523438	0.31
-147.076385498047	985817.1875	100
-147.112739562988	188613.15625	19.13
-156.300552368164	3563.12890625	0.36
-158.09228515625	3452.87084960938	0.35
-162.474563598633	2948.10424804688	0.3
-171.07585144043	4631.97448730469	0.47
-172.887664794922	3349.94604492188	0.34
-173.957077026367	3202.59350585938	0.32
-175.118850708008	4633.72509765625	0.47
-175.700073242188	2696.47802734375	0.27
-177.550689697266	3003.36254882812	0.3
-182.128219604492	12645.0830078125	1.28
-183.112503051758	32286.9091796875	3.28
-184.344192504883	2776.12524414062	0.28
-190.794464111328	3111.716796875	0.32
-194.080947875977	3669.88256835938	0.37
-196.987716674805	2927.38989257812	0.3
-200.047790527344	22924.576171875	2.33
-200.048919677734	17289.095703125	1.75
-211.107360839844	5091.181640625	0.52
-211.143585205078	4624.5439453125	0.47
-214.018432617188	2903.59130859375	0.29
-228.13404083252	31948.7939453125	3.24
-228.170013427734	5492.08544921875	0.56
-229.11824798584	28573.6005859375	2.9
-229.15406036377	6615.69458007812	0.67
-246.055038452148	17687.0541992188	1.79
-246.142807006836	36884.310546875	3.74
-246.180618286133	44683.25	4.53
-246.202621459961	5074.580078125	0.51
-262.875	3137.12841796875	0.32
-
-RECORD_TITLE:  MZ:246.1449 | RT:56 | grpid:238 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
-AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
-XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 53
 PK$PEAK: m/z int. rel.int.
 100.075996398926	13907.2685546875	1.41
@@ -1892,20 +947,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-138.091659545898	13378.8500976562	19.75
-155.117858886719	15192.2561035156	22.42
-183.112731933594	67754.4091796875	100
-229.118698120117	15290.9594726562	22.57
-247.128921508789	19688.0512695312	29.06
-
-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 138.091659545898	13378.8500976562	19.75
@@ -1918,50 +960,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 35
-PK$PEAK: m/z int. rel.int.
-100.417434692383	3012.53979492188	0.28
-102.05534362793	5758.3828125	0.54
-110.071601867676	46123.9765625	4.3
-112.037220001221	1072468.03125	100
-112.310897827148	3575.49780273438	0.33
-120.003299713135	5156.8876953125	0.48
-120.065299987793	4691.2216796875	0.44
-120.065902709961	10654.81640625	0.99
-125.015129089355	3768.94604492188	0.35
-130.047882080078	4939.74560546875	0.46
-130.049179077148	4996.4912109375	0.47
-132.053268432617	139582.8203125	13.02
-133.037254333496	29048.3193359375	2.71
-134.018768310547	11701.443359375	1.09
-147.712509155273	3520.52807617188	0.33
-153.063293457031	12238.2700195312	1.14
-155.546905517578	4072.21923828125	0.38
-157.506332397461	3476.060546875	0.32
-160.048057556152	194049.171875	18.09
-173.029731750488	18022.41015625	1.68
-177.075286865234	3303.73095703125	0.31
-178.058631896973	344922.0625	32.16
-180.905288696289	3644.25463867188	0.34
-187.095680236816	9869.19897460938	0.92
-191.040191650391	216094.0078125	20.15
-191.058059692383	6976.28173828125	0.65
-191.076469421387	70589.7421875	6.58
-193.122329711914	6411.677734375	0.6
-196.547912597656	3137.29174804688	0.29
-201.074180603027	7072.25317382812	0.66
-203.089859008789	23535.162109375	2.19
-203.09098815918	35861.9765625	3.34
-232.069046020508	176954.0859375	16.5
-249.095626831055	776862.5	72.44
-256.981597900391	3960.87768554688	0.37
-
-RECORD_TITLE:  MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
-AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
-XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.28
@@ -2004,33 +1003,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 18
-PK$PEAK: m/z int. rel.int.
-107.091743469238	2954.37670898438	3.72
-107.339874267578	2320.88403320312	2.92
-110.071685791016	35854.03515625	45.17
-115.528038024902	2485.31811523438	3.13
-120.081520080566	3132.15551757812	3.95
-124.155448913574	2436.33129882812	3.07
-140.068023681641	35309.353515625	44.49
-141.054458618164	2880.50244140625	3.63
-153.270446777344	2888.85546875	3.64
-154.083778381348	21452.6298828125	27.03
-156.076873779297	3850.58935546875	4.85
-157.152938842773	2905.64404296875	3.66
-169.125030517578	2750.21606445312	3.46
-193.291427612305	2772.30908203125	3.49
-200.121810913086	2855.59790039062	3.6
-212.793746948242	3007.59448242188	3.79
-235.118865966797	4881.416015625	6.15
-253.152229309082	79373.50390625	100
-
-RECORD_TITLE:  MZ:253.152 | RT:130.8 | grpid:254 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
-AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
-XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 107.091743469238	2954.37670898438	3.72
@@ -2056,38 +1029,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
-101.071380615234	114815.37109375	23.87
-101.107915878296	11081.80859375	2.3
-102.055484771729	26084.1904296875	5.42
-129.065994262695	75669.8544921875	15.73
-129.102333068848	46826.5439453125	9.73
-130.049961090088	438167.596679688	91.09
-130.086395263672	37188.6362304688	7.73
-131.118072509766	62715.0307617188	13.04
-132.101974487305	132446.850585938	27.53
-143.117904663086	98170.537109375	20.41
-147.076370239258	481020.254882812	100
-147.112670898438	45135.3701171875	9.38
-157.133472442627	57942.240234375	12.05
-171.076461791992	5268.70166015625	1.1
-171.112846374512	20033.158203125	4.16
-185.128776550293	19734.0703125	4.1
-196.144348144531	224106.953125	46.59
-197.128398895264	78605.6645507812	16.34
-225.123069763184	17221.3359375	3.58
-242.149703979492	437216.94140625	90.89
-243.13374710083	59472.890625	12.36
-260.160194396973	87506.4096679688	18.19
-260.196388244629	21219.4587402344	4.41
-
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071380615234	114815.37109375	23.87
@@ -2118,35 +1060,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
-102.054862976074	2515.89672851562	17.27
-104.229377746582	2670.97973632812	18.33
-107.425888061523	3018.11962890625	20.72
-115.45637512207	3103.68212890625	21.3
-125.070919036865	7439.07629394531	51.06
-126.956985473633	2508.49682617188	17.22
-132.102081298828	8144.29418945312	55.9
-142.271881103516	2367.89501953125	16.25
-143.180847167969	2537.232421875	17.42
-143.889801025391	2502.43676757812	17.18
-144.065383911133	4202.63720703125	28.85
-147.819519042969	3093.35034179688	21.23
-153.460296630859	2812.95043945312	19.31
-157.270568847656	2616.5419921875	17.96
-162.07625579834	5481.19189453125	37.62
-171.07600402832	5756.02001953125	39.51
-181.097015380859	4316.86547851562	29.63
-199.107887268066	14568.2543945312	100
-215.066757202148	2878.05126953125	19.76
-263.089477539062	2743.9130859375	18.83
-
-RECORD_TITLE:  MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
-AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
-XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	17.27
@@ -2174,41 +1088,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
-100.917579650879	5901.88012695312	8.09
-114.893154144287	26118.32421875	35.8
-116.069046020508	2184.07983398438	2.99
-120.003452301025	51449.279296875	70.52
-120.011451721191	4107.23486328125	5.63
-120.842704772949	2651.08349609375	3.63
-128.03197479248	6840.337890625	9.38
-132.053787231445	2915.28295898438	4
-132.306900024414	2790.7412109375	3.82
-143.819931030273	2752.82299804688	3.77
-150.013809204102	3940.181640625	5.4
-159.014289855957	11402.33984375	15.63
-164.029335021973	14976.8408203125	20.53
-168.126541137695	2528.20141601562	3.47
-177.02466583252	51129.326171875	70.08
-178.974731445312	4436.08532714844	6.08
-191.040214538574	42986.630859375	58.92
-191.076782226562	12744.0219726562	17.47
-203.040618896484	12391.6337890625	16.98
-205.05598449707	3205.2880859375	4.39
-207.014587402344	72961.2890625	100
-207.033981323242	5734.98291015625	7.86
-207.05184173584	14531.7172851562	19.92
-218.967933654785	9198.8681640625	12.61
-221.051002502441	15606.8374023438	21.39
-265.072769165039	5121.220703125	7.02
-
-RECORD_TITLE:  MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
-XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 100.917579650879	5901.88012695312	8.09
@@ -2242,39 +1122,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 24
-PK$PEAK: m/z int. rel.int.
-104.992702484131	2385384.125	100
-112.895988464355	53725.052734375	2.25
-113.738670349121	3244.43115234375	0.14
-115.773323059082	2838.77758789062	0.12
-123.003398895264	4121.5126953125	0.17
-130.049285888672	3339.44555664062	0.14
-135.772277832031	3055.81420898438	0.13
-146.019088745117	20828.4692382812	0.87
-148.2451171875	3183.01879882812	0.13
-154.949859619141	3207.18774414062	0.13
-170.042404174805	13054.3935546875	0.55
-176.162475585938	3204.0498046875	0.13
-176.406677246094	3311.90942382812	0.14
-176.992706298828	5391.88793945312	0.23
-186.912040710449	34291.3681640625	1.44
-186.995277404785	71035.099609375	2.98
-192.990707397461	8688.34057617188	0.36
-204.922706604004	23608.8330078125	0.99
-252.058502197266	5009.93701171875	0.21
-269.039306640625	5043.013671875	0.21
-269.085510253906	8565.349609375	0.36
-269.111618041992	15797.35546875	0.66
-273.454193115234	2715.39135742188	0.11
-276.519256591797	3091.81103515625	0.13
-
-RECORD_TITLE:  MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
-AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
-XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 104.992702484131	2385384.125	100
@@ -2306,74 +1154,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 59
-PK$PEAK: m/z int. rel.int.
-100.076238632202	13580.1105957031	1.92
-110.023941040039	4066.50732421875	0.58
-110.07160949707	5794.01782226562	0.82
-112.087251663208	245527.328125	34.8
-113.071655273438	4598.30322265625	0.65
-114.05598449707	3411.90991210938	0.48
-114.103385925293	3633.01293945312	0.51
-115.086784362793	29627.4443359375	4.2
-116.070888519287	380394.5	53.91
-123.485488891602	3156.89135742188	0.45
-125.071502685547	6160.11779785156	0.87
-127.050369262695	6405.94409179688	0.91
-128.070720672607	6157.55749511719	0.87
-129.674026489258	3974.34008789062	0.56
-130.050064086914	8027.97314453125	1.14
-130.097679138184	16020.3298339844	2.27
-130.525375366211	2623.5224609375	0.37
-134.102203369141	2664.96557617188	0.38
-138.055046081543	6695.54516601562	0.95
-140.081768035889	38820.794921875	5.5
-141.258346557617	3243.73388671875	0.46
-144.065307617188	4190.72900390625	0.59
-151.123107910156	15358.0568847656	2.18
-154.034561157227	3980.0673828125	0.56
-157.108360290527	89400.1806640625	12.67
-158.092414855957	94847.822265625	13.44
-167.11833190918	5960.1396484375	0.84
-168.10139465332	3220.1953125	0.46
-168.990600585938	9701.21533203125	1.37
-172.952041625977	5756.025390625	0.82
-172.985542297363	6796.45141601562	0.96
-173.092254638672	4668.1748046875	0.66
-175.118927001953	400606.59375	56.78
-176.587432861328	2728.27294921875	0.39
-181.986114501953	14961.6812744141	2.12
-182.080230712891	3442.48120117188	0.49
-185.103530883789	4269.2392578125	0.61
-192.113010406494	11635.4299316406	1.65
-194.128993988037	14926.5252685547	2.12
-195.112949371338	83137.09375	11.78
-196.081298828125	3017.048828125	0.43
-196.09642791748	30735.1291503906	4.36
-199.996185302734	3998.71301269531	0.57
-209.092132568359	3605.17626953125	0.51
-209.139106750488	5358.55688476562	0.76
-212.139331817627	5097.08142089844	0.72
-213.123264312744	223750.30859375	31.71
-213.143684387207	5190.94213867188	0.74
-223.013259887695	3245.58422851562	0.46
-226.118434906006	8015.03002929688	1.14
-232.815322875977	2904.64306640625	0.41
-237.134162902832	4934.0205078125	0.7
-238.117919921875	44665.9409179688	6.33
-238.11897277832	25840.982421875	3.66
-254.160995483398	76258.599609375	10.81
-255.11735534668	6694.04296875	0.95
-255.122634887695	4730.10205078125	0.67
-255.14493560791	197644.3359375	28.01
-272.171417236328	705557.640625	100
-
-RECORD_TITLE:  MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
-AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
-XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 100.076238632202	13580.1105957031	1.92
@@ -2440,37 +1221,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
-101.068878173828	3083.6005859375	2.16
-107.794586181641	2516.4248046875	1.76
-111.12141418457	2919.10546875	2.04
-115.086799621582	4384.91125488281	3.07
-118.139419555664	2762.68212890625	1.93
-134.339370727539	3014.974609375	2.11
-152.241439819336	2889.55200195312	2.02
-157.133628845215	143051.913085938	100
-161.092281341553	102580.513183594	71.71
-161.105804443359	4702.1435546875	3.29
-171.14920425415	63965.1669921875	44.71
-171.16291809082	5722.12744140625	4
-171.217880249023	2739.57739257812	1.92
-175.107788085938	28340.4921875	19.81
-185.128726959229	55430.9189453125	38.75
-185.144317626953	3739.43701171875	2.61
-199.144134521484	8823.5625	6.17
-203.91975402832	2890.12939453125	2.02
-213.804061889648	2904.75952148438	2.03
-240.998413085938	3096.86401367188	2.16
-244.528472900391	3161.3740234375	2.21
-293.943817138672	3003.84594726562	2.1
-
-RECORD_TITLE:  MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
-AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
-XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	2.16
@@ -2500,51 +1251,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 36
-PK$PEAK: m/z int. rel.int.
-101.117088317871	2863.08325195312	4.34
-102.055328369141	40213.029296875	61.01
-103.058689117432	30321.7890625	46
-111.366973876953	2833.31323242188	4.3
-121.485000610352	2537.43798828125	3.85
-130.049976348877	64740.119140625	98.22
-131.053558349609	65911.845703125	100
-135.140594482422	2774.06518554688	4.21
-137.712448120117	2819.294921875	4.28
-142.942428588867	2860.3330078125	4.34
-145.24836730957	2623.4052734375	3.98
-148.060188293457	49811.416015625	75.57
-149.063926696777	48054.1865234375	72.91
-168.065742492676	7964.74584960938	12.08
-168.085021972656	3935.74194335938	5.97
-169.069152832031	19103.474609375	28.98
-171.077941894531	3176.71948242188	4.82
-187.943496704102	2877.6943359375	4.37
-195.076248168945	5258.607421875	7.98
-196.0625	2881.5732421875	4.37
-196.079696655273	10778.5263671875	16.35
-197.063247680664	10964.5751953125	16.64
-200.51123046875	2897.78002929688	4.4
-214.070541381836	3659.35961914062	5.55
-214.089920043945	3769.673828125	5.72
-215.074676513672	16016.048828125	24.3
-216.662963867188	3348.08642578125	5.08
-241.082122802734	18428.041015625	27.96
-242.085220336914	16946.2666015625	25.71
-243.068954467773	3263.1953125	4.95
-259.091766357422	11490.0615234375	17.43
-260.077758789062	3573.9892578125	5.42
-260.095977783203	11718.8095703125	17.78
-261.079376220703	10932.662109375	16.59
-278.105987548828	5054.4541015625	7.67
-296.483093261719	2672.47143554688	4.05
-
-RECORD_TITLE:  MZ:277.1029 | RT:34 | grpid:311 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
-AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
-XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 101.117088317871	2863.08325195312	4.34
@@ -2588,42 +1295,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
-102.055374145508	99060.15625	12.22
-104.053268432617	810346.25	100
-105.037216186523	4860.92724609375	0.6
-105.119819641113	3536.46728515625	0.44
-121.028755187988	4230.94873046875	0.52
-122.060264587402	48331.40625	5.96
-130.049957275391	166260.296875	20.52
-130.059768676758	5725.16845703125	0.71
-131.016021728516	21972.888671875	2.71
-133.031845092773	643111.375	79.36
-136.075653076172	6655.1328125	0.82
-138.59294128418	3106.81518554688	0.38
-140.033798217773	4807.77783203125	0.59
-140.070190429688	5408.396484375	0.67
-142.049545288086	3321.40600585938	0.41
-147.306976318359	3170.48095703125	0.39
-149.023406982422	131090.984375	16.18
-150.058334350586	539588	66.59
-153.8173828125	2858.638671875	0.35
-167.081314086914	15029.8408203125	1.85
-168.065551757812	121723.78125	15.02
-170.062957763672	31012.787109375	3.83
-185.091812133789	4823.31982421875	0.6
-186.126800537109	3235.509765625	0.4
-216.06852722168	75573.1875	9.33
-262.074645996094	45437.76171875	5.61
-279.099304199219	7316.77685546875	0.9
-
-RECORD_TITLE:  MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
-AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
-XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -2658,79 +1330,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 64
-PK$PEAK: m/z int. rel.int.
-116.98596572876	61798.4921875	36.7
-120.081001281738	11129.6591796875	6.61
-122.500762939453	2979.67431640625	1.77
-123.669364929199	2818.08227539062	1.67
-124.297996520996	2718.25439453125	1.61
-126.041282653809	2491.48876953125	1.48
-134.996688842773	50228.63671875	29.83
-135.49528503418	2877.74267578125	1.71
-135.777297973633	2776.31372070312	1.65
-136.076446533203	2825.89599609375	1.68
-140.002098083496	10751.1904296875	6.39
-149.023277282715	8917.1533203125	5.3
-150.026840209961	13717.3823242188	8.15
-153.006996154785	5331.53100585938	3.17
-158.012390136719	19069.6362304688	11.33
-165.993629455566	13241.3037109375	7.86
-169.017456054688	13469.8449707031	8
-176.023086547852	3675.767578125	2.18
-181.017181396484	10685.3251953125	6.35
-183.033027648926	11589.2138671875	6.88
-183.073997497559	4341.4931640625	2.58
-184.004425048828	64257.958984375	38.16
-187.028060913086	20497.5346679688	12.17
-189.010116577148	3022.36352539062	1.79
-192.031799316406	21062.65234375	12.51
-192.032958984375	60132.24609375	35.71
-194.048889160156	30368.8994140625	18.04
-196.004333496094	4326.826171875	2.57
-197.012634277344	5415.9453125	3.22
-199.02751159668	3031.81616210938	1.8
-201.04370880127	17200.8422851562	10.22
-202.015258789062	14707.4057617188	8.73
-206.012451171875	10541.4848632812	6.26
-207.019973754883	17314.962890625	10.28
-208.028656005859	6188.95556640625	3.68
-209.879653930664	2802.0390625	1.66
-210.043609619141	38763.333984375	23.02
-212.058746337891	31749.2138671875	18.86
-214.049499511719	3524.46118164062	2.09
-216.12255859375	3983.77563476562	2.37
-220.028350830078	27485.8828125	16.32
-224.022994995117	39214.3447265625	23.29
-225.031646728516	4745.40576171875	2.82
-226.31071472168	2903.41137695312	1.72
-232.589385986328	3353.01708984375	1.99
-233.060745239258	14478.4443359375	8.6
-235.027847290039	17812.7006835938	10.58
-235.075042724609	10675.3815917969	6.34
-238.038345336914	112116.19140625	66.58
-242.033256530762	26456.486328125	15.71
-247.039764404297	10463.0517578125	6.21
-252.053573608398	3761.64624023438	2.23
-253.038848876953	11243.70703125	6.68
-256.048934936523	168380.69140625	100
-257.906707763672	2842.23803710938	1.69
-258.058746337891	2875.9072265625	1.71
-260.416839599609	3550.6279296875	2.11
-261.0546875	50311.10546875	29.88
-274.060211181641	10396.4326171875	6.17
-279.065093994141	38826.17578125	23.06
-279.905609130859	3107.13793945312	1.85
-280.049163818359	13564.6298828125	8.06
-280.126480102539	3986.17358398438	2.37
-302.081359863281	12904.4560546875	7.66
-
-RECORD_TITLE:  MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 64
 PK$PEAK: m/z int. rel.int.
 116.98596572876	61798.4921875	36.7
@@ -2802,30 +1402,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 15
-PK$PEAK: m/z int. rel.int.
-101.264610290527	2750.7802734375	0.33
-103.054683685303	29620.525390625	3.51
-119.951507568359	2629.16333007812	0.31
-120.081024169922	843602.5625	100
-134.044914245605	4878.39013671875	0.58
-143.130569458008	2861.20629882812	0.34
-150.797470092773	2805.65991210938	0.33
-153.656585693359	2774.79541015625	0.33
-153.720336914062	3543.21435546875	0.42
-157.364059448242	2556.23803710938	0.3
-189.584426879883	3025.72802734375	0.36
-196.631576538086	2650.54321289062	0.31
-221.813919067383	2534.84301757812	0.3
-239.329803466797	2676.6943359375	0.32
-267.996520996094	2868.07666015625	0.34
-
-RECORD_TITLE:  MZ:281.1525 | RT:75 | grpid:320 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
-AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
-XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 101.264610290527	2750.7802734375	0.33
@@ -2848,36 +1425,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
-102.877166748047	11391.2080078125	0.4
-103.039432525635	42304.3100585938	1.48
-108.379875183105	10036.453125	0.35
-110.035228729248	128904.1328125	4.5
-110.071636199951	9775.0302734375	0.34
-115.03928565979	159300.71484375	5.56
-115.047416687012	6747.39404296875	0.24
-116.07063293457	4897.9365234375	0.17
-128.045761108398	26349.6105957031	0.92
-133.0107421875	3597.33544921875	0.13
-133.049610137939	188548.55859375	6.58
-136.014156341553	235963.36328125	8.23
-141.1025390625	4594.5947265625	0.16
-142.105499267578	4813.17431640625	0.17
-153.040687561035	2867347.8125	100
-154.024669647217	299269.625	10.44
-154.037750244141	3651.73815917969	0.13
-169.74462890625	11478.4873046875	0.4
-276.099914550781	12241.7314453125	0.43
-283.922821044922	10031.16015625	0.35
-301.9716796875	10684.52734375	0.37
-
-RECORD_TITLE:  MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.4
@@ -2906,27 +1454,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-111.116577148438	2635.97485351562	3.74
-113.805793762207	2529.7333984375	3.59
-127.086990356445	3527.62426757812	5
-160.03483581543	3110.06176757812	4.41
-176.903930664062	2737.58935546875	3.88
-194.251007080078	2985.20288085938	4.23
-200.040542602539	2946.06127929688	4.18
-214.034713745117	5480.310546875	7.77
-230.111846923828	3778.5263671875	5.36
-269.040222167969	2981.3544921875	4.23
-287.050201416016	70541.3828125	100
-304.021636962891	2973.06982421875	4.21
-
-RECORD_TITLE:  MZ:287.052 | RT:43.2 | grpid:332 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
-AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
-XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -2946,32 +1474,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
-112.08748626709	146886.8125	0.82
-112.094039916992	21488.705078125	0.12
-113.071746826172	19570.8203125	0.11
-114.102615356445	20782.029296875	0.12
-115.087265014648	22572.4765625	0.13
-116.070877075195	1167010.625	6.51
-118.086471557617	17936758	100
-130.088272094727	18935.30078125	0.11
-130.097534179688	535976.9375	2.99
-157.108123779297	159862.4375	0.89
-158.092407226562	499801.9375	2.79
-173.093551635742	16882.005859375	0.09
-175.118896484375	6728599.5	37.51
-248.061279296875	26782.0078125	0.15
-287.312866210938	15858.4033203125	0.09
-303.088562011719	14864.9921875	0.08
-309.474395751953	14699.423828125	0.08
-
-RECORD_TITLE:  MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
-AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
-XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -2996,42 +1499,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
-100.03960609436	9276.67614746094	2.06
-100.112558364868	5085.96807861328	1.13
-112.039535522461	31905.9140625	7.1
-116.10737991333	19017.9599609375	4.23
-127.039184570312	61312.3046875	13.64
-128.107173919678	48088.845703125	10.7
-132.102043151855	81967.8308105469	18.23
-138.054847717285	10972.2520751953	2.44
-140.106895446777	12682.8193359375	2.82
-143.057613372803	45699.3813476562	10.17
-144.101860046387	65823.060546875	14.64
-145.049575805664	11691.1761474609	2.6
-152.107192993164	4579.73913574219	1.02
-156.065517425537	8963.49682617188	1.99
-161.068229675293	45802.732421875	10.19
-164.107097625732	22581.4462890625	5.02
-168.101871490479	15852.8640136719	3.53
-170.117382049561	16398.6947021484	3.65
-182.117725372314	8521.89721679688	1.9
-194.117515563965	11225.3619384766	2.5
-210.112678527832	30927.3896484375	6.88
-212.128120422363	113259.09375	25.19
-230.138618469238	449533.796875	100
-248.149139404297	51439.48828125	11.44
-258.133453369141	262517.1796875	58.4
-276.143997192383	282184.421875	62.77
-294.143478393555	9554.22521972656	2.13
-
-RECORD_TITLE:  MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
-AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
-XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.03960609436	9276.67614746094	2.06
@@ -3066,32 +1534,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
-102.055332183838	142006.7578125	1.76
-103.047687530518	8375.70458984375	0.1
-103.054668426514	268094.84375	3.32
-120.080982208252	8079321.5	100
-130.049942016602	198549.390625	2.46
-131.049301147461	36250.283203125	0.45
-138.368667602539	5218.921875	0.06
-148.060356140137	534186.1875	6.61
-148.891082763672	5547.021484375	0.07
-177.852951049805	5688.75244140625	0.07
-186.091201782227	6964.56787109375	0.09
-249.123100280762	17289.486328125	0.21
-256.870849609375	6559.6240234375	0.08
-260.092071533203	5487.70556640625	0.07
-277.120513916016	6250.375	0.08
-288.727630615234	5923.0712890625	0.07
-295.128723144531	58788.61328125	0.73
-
-RECORD_TITLE:  MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
-AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
-XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.055332183838	142006.7578125	1.76
@@ -3116,78 +1559,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 63
-PK$PEAK: m/z int. rel.int.
-102.501098632812	2634.53149414062	1.65
-103.752471923828	3372.3203125	2.11
-104.107429504395	52046.037109375	32.57
-104.779418945312	2619.09838867188	1.64
-105.110206604004	4535.83447265625	2.84
-110.071598052979	51516.23046875	32.24
-115.257781982422	2642.28344726562	1.65
-116.04727935791	24896.80078125	15.58
-118.906105041504	2871.60009765625	1.8
-119.049240112305	42550.78515625	26.63
-120.003589630127	9061.71264648438	5.67
-121.065811157227	4205.6630859375	2.63
-123.053497314453	3491.818359375	2.19
-124.03678894043	3061.91870117188	1.92
-124.959274291992	3187.64526367188	1.99
-128.03190612793	11512.23828125	7.2
-130.049224853516	2935.35913085938	1.84
-133.762710571289	3047.94458007812	1.91
-134.01887512207	106217.15625	66.47
-136.075775146484	159790.208984375	100
-136.085235595703	3742.28735351562	2.34
-137.079330444336	24230.166015625	15.16
-151.047775268555	36674.7578125	22.95
-151.083587646484	11767.1416015625	7.36
-151.084808349609	5592.81689453125	3.5
-152.031753540039	35819.25	22.42
-156.077331542969	11290.4443359375	7.07
-160.036758422852	33066.51953125	20.69
-164.930152893066	28944.359375	18.11
-168.170883178711	2864.22802734375	1.79
-169.058418273926	38966.01171875	24.39
-169.094543457031	6104.97998046875	3.82
-169.885345458984	2605.5	1.63
-170.042297363281	3210.34887695312	2.01
-170.32341003418	2779.20581054688	1.74
-177.031875610352	2798.62231445312	1.75
-178.946014404297	3806.83520507812	2.38
-180.001739501953	3172.265625	1.99
-180.903884887695	14926.0913085938	9.34
-181.108383178711	12241.56640625	7.66
-191.078903198242	3137.82885742188	1.96
-196.959823608398	2773.84155273438	1.74
-197.080413818359	3280.55688476562	2.05
-209.103637695312	5807.6396484375	3.63
-211.106033325195	3517.22680664062	2.2
-229.070083618164	5290.5830078125	3.31
-229.981872558594	2980.67016601562	1.87
-233.934051513672	3479.39086914062	2.18
-235.103302001953	3239.46142578125	2.03
-238.989120483398	22953.4921875	14.36
-238.991271972656	14557.9658203125	9.11
-253.0791015625	5362.046875	3.36
-263.061492919922	3608.7255859375	2.26
-274.146240234375	3613.0380859375	2.26
-280.089813232422	7840.12280273438	4.91
-280.127960205078	4497.24267578125	2.81
-281.073699951172	8634.50512695312	5.4
-297.119445800781	5748.119140625	3.6
-298.06755065918	7433.56958007812	4.65
-298.096527099609	23370.763671875	14.63
-298.100677490234	33910.890625	21.22
-298.133453369141	5547.06982421875	3.47
-298.135314941406	24276.166015625	15.19
-
-RECORD_TITLE:  MZ:296.0658 | RT:42.4 | grpid:354 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
-AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
-XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 63
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	1.65
@@ -3258,46 +1630,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
-106.602005004883	2616.6298828125	0.8
-107.888076782227	2649.7861328125	0.81
-111.092044830322	3689.33081054688	1.12
-111.537490844727	2589.2255859375	0.79
-114.091567993164	2964.439453125	0.9
-116.070913314819	328781.30078125	100
-120.955596923828	2879.787109375	0.88
-123.994163513184	2919.2646484375	0.89
-128.070510864258	3172.29931640625	0.96
-144.715606689453	2890.23486328125	0.88
-144.969955444336	3509.31982421875	1.07
-146.728607177734	3216.869140625	0.98
-157.096328735352	2906.3671875	0.88
-159.112747192383	50716.41015625	15.43
-161.510787963867	2920.07788085938	0.89
-163.092956542969	2640.06762695312	0.8
-167.081359863281	4142.51013183594	1.26
-167.082427978516	3902.92211914062	1.19
-171.07633972168	4355.65686035156	1.32
-185.092491149902	8787.03210449219	2.67
-185.409088134766	2896.890625	0.88
-187.107933044434	20513.3881835938	6.24
-188.189697265625	3081.72094726562	0.94
-189.086318969727	22890.203125	6.96
-203.102596282959	89666.2578125	27.27
-207.951904296875	2900.83618164062	0.88
-213.085845947266	4722.02392578125	1.44
-213.08731842041	6687.3125	2.03
-218.32536315918	3366.72143554688	1.02
-269.900512695312	3120.37036132812	0.95
-284.158935546875	3037.86303710938	0.92
-
-RECORD_TITLE:  MZ:302.1706 | RT:88.9 | grpid:369 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
-AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
-XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 106.602005004883	2616.6298828125	0.8
@@ -3336,61 +1669,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 46
-PK$PEAK: m/z int. rel.int.
-101.071437835693	18061.404296875	14.64
-110.023998260498	52000.6274414062	42.15
-110.071678161621	4078.85327148438	3.31
-113.108039855957	4713.57666015625	3.82
-124.03946685791	13353.3503417969	10.82
-124.075775146484	4389.90283203125	3.56
-127.050146102905	6563.51354980469	5.32
-129.065963745117	4180.9111328125	3.39
-129.10258102417	12015.9108886719	9.74
-130.049957275391	123366.5	100
-131.045059204102	29113.298828125	23.6
-131.118392944336	12747.1845703125	10.33
-138.091529846191	16503.9543457031	13.38
-141.065864562988	13463.4323730469	10.91
-141.102428436279	25872.9306640625	20.97
-143.118049621582	114683.799316406	92.96
-147.076400756836	62051.40625	50.3
-152.033843994141	5171.01904296875	4.19
-152.070327758789	4126.0048828125	3.34
-155.045360565186	6583.79321289062	5.34
-155.118072509766	7309.53900146484	5.93
-156.029037475586	113651.671875	92.13
-157.097305297852	11774.015625	9.54
-158.092620849609	18440.1302490234	14.95
-169.06086730957	9058.74169921875	7.34
-169.234603881836	2946.80346679688	2.39
-170.044723510742	57504.55078125	46.61
-171.112854003906	12748.3640136719	10.33
-172.071979522705	11317.8649902344	9.17
-173.055679321289	109214.0390625	88.53
-182.128730773926	32297.4630126953	26.18
-183.112915039062	74432.189453125	60.33
-186.087818145752	7772.79504394531	6.3
-187.071319580078	66795.359375	54.14
-190.082260131836	98184.53125	79.59
-199.107223510742	8201.62841796875	6.65
-200.139831542969	11876.6729736328	9.63
-204.097839355469	68957.71875	55.9
-211.107936859131	18790.6638183594	15.23
-223.107292175293	15609.9038085938	12.65
-224.080169677734	4738.3037109375	3.84
-226.79020690918	3202.00537109375	2.6
-228.13493347168	14781.4248046875	11.98
-258.145233154297	13773.197265625	11.16
-261.076416015625	4368.72607421875	3.54
-285.155242919922	5692.4150390625	4.61
-
-RECORD_TITLE:  MZ:303.1651 | RT:61.4 | grpid:373 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
-AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
-XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 101.071437835693	18061.404296875	14.64
@@ -3444,54 +1723,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 39
-PK$PEAK: m/z int. rel.int.
-102.055488586426	3576.6201171875	2.29
-106.050338745117	60478.6015625	38.68
-112.64949798584	2889.20166015625	1.85
-114.09162902832	24265.951171875	15.52
-116.034889221191	3464.34204101562	2.22
-116.070892333984	42441.279296875	27.14
-118.086521148682	12694.5551757812	8.12
-120.065841674805	5843.3857421875	3.74
-125.10701751709	6236.45361328125	3.99
-125.107727050781	4460.64892578125	2.85
-143.08162689209	16575.1611328125	10.6
-145.061111450195	4047.91162109375	2.59
-155.118011474609	5382.689453125	3.44
-155.11897277832	3734.548828125	2.39
-157.060935974121	24250.25	15.51
-159.112808227539	156353.765625	100
-159.113739013672	3697.47241210938	2.36
-161.092155456543	34923.1943359375	22.34
-166.177749633789	2888.244140625	1.85
-171.077407836914	4816.36328125	3.08
-173.128448486328	89239.515625	57.08
-175.071128845215	43445.947265625	27.79
-183.112617492676	4955.513671875	3.17
-187.107650756836	12120.2392578125	7.75
-189.087104797363	19462.6240234375	12.45
-193.081977844238	92993.50390625	59.48
-198.921890258789	3008.00170898438	1.92
-201.123252868652	39084.212890625	25
-202.244415283203	3381.41357421875	2.16
-205.11808013916	20551.8833007812	13.14
-207.097396850586	3845.00024414062	2.46
-208.270767211914	3350.55541992188	2.14
-219.135238647461	3163.32836914062	2.02
-255.378860473633	3034.83129882812	1.94
-270.143188476562	3606.33642578125	2.31
-276.966583251953	3468.1474609375	2.22
-304.058044433594	3342.54663085938	2.14
-304.39501953125	3399.11840820312	2.17
-309.902038574219	3108.3212890625	1.99
-
-RECORD_TITLE:  MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -3538,29 +1770,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
-118.766929626465	2792.95947265625	0.21
-133.049362182617	4987.00708007812	0.38
-155.031463623047	6253.12939453125	0.48
-155.032363891602	3902.88134765625	0.3
-156.391296386719	3223.2578125	0.25
-173.128509521484	4659.6298828125	0.36
-174.131927490234	11407.2829589844	0.88
-175.022644042969	1303447.25	100
-193.032424926758	3446.2578125	0.26
-193.298492431641	2871.95751953125	0.22
-194.809097290039	2825.58129882812	0.22
-216.04899597168	19431.1591796875	1.49
-294.689575195312	3187.49096679688	0.24
-307.064880371094	112655.33203125	8.64
-
-RECORD_TITLE:  MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 118.766929626465	2792.95947265625	0.21
@@ -3582,66 +1792,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 51
-PK$PEAK: m/z int. rel.int.
-101.071449279785	48478.1953125	7.64
-102.055252075195	7670.65087890625	1.21
-107.049453735352	45553.19921875	7.18
-110.155097961426	2676.5810546875	0.42
-112.037281036377	85147.5859375	13.43
-118.064765930176	5521.37060546875	0.87
-119.049392700195	170980.6875	26.96
-122.226097106934	2590.57788085938	0.41
-128.505966186523	2817.84057617188	0.44
-129.102386474609	19331.947265625	3.05
-130.049987792969	634170.25	100
-130.086410522461	27528.513671875	4.34
-136.075668334961	334873.158447266	52.8
-140.068290710449	10018.8166503906	1.58
-142.047698974609	4177.8212890625	0.66
-147.044296264648	79662.3125	12.56
-147.076385498047	580076.5625	91.47
-147.112426757812	29871.99609375	4.71
-150.052665710449	61469.9375	9.69
-150.443908691406	2979.03173828125	0.47
-152.053649902344	6134.9091796875	0.97
-161.502365112305	2828.345703125	0.45
-164.070419311523	6033.85009765625	0.95
-165.054351806641	4315.41455078125	0.68
-171.076309204102	4954.19189453125	0.78
-181.097259521484	39991.01171875	6.31
-182.080657958984	3655.09594726562	0.58
-195.074569702148	17532.904296875	2.76
-202.086074829102	6956.16845703125	1.1
-208.992401123047	3394.27856445312	0.54
-211.104759216309	13888.5063476562	2.19
-213.083847045898	15632.0244140625	2.46
-221.125801086426	5436.90771484375	0.86
-231.580581665039	2973.04028320312	0.47
-234.454711914062	2736.16625976562	0.43
-239.136528015137	118789.87890625	18.73
-241.37614440918	3378.51806640625	0.53
-245.100341796875	3069.955078125	0.48
-248.093536376953	5122.92138671875	0.81
-250.42936706543	2767.24926757812	0.44
-258.075561523438	4643.25	0.73
-266.110534667969	46120.03125	7.27
-274.932250976562	3154.478515625	0.5
-276.086181640625	35498.7421875	5.6
-283.275482177734	3348.0849609375	0.53
-292.165405273438	3616.77392578125	0.57
-293.112335205078	16164.1708984375	2.55
-304.273651123047	2863.95190429688	0.45
-310.14013671875	39121.29296875	6.17
-310.17350769043	244785.870849609	38.6
-332.187194824219	2774.29077148438	0.44
-
-RECORD_TITLE:  MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	7.64
@@ -3700,77 +1851,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 62
-PK$PEAK: m/z int. rel.int.
-102.048942565918	4303.8115234375	0.45
-102.055358886719	49099.8896484375	5.08
-103.05436706543	7600.23388671875	0.79
-107.049310684204	11809.7557373047	1.22
-109.065208435059	5418.91796875	0.56
-114.61727142334	2876.46118164062	0.3
-119.04940032959	179391.00390625	18.57
-119.307312011719	3252.21557617188	0.34
-120.052787780762	10326.5603027344	1.07
-121.065071105957	11237.3334960938	1.16
-123.044271469116	285969.004882812	29.6
-125.071075439453	5314.79223632812	0.55
-130.049911499023	158658.584960938	16.42
-131.053672790527	29080.9599609375	3.01
-134.996307373047	3666.89208984375	0.38
-136.07572555542	966213.015625	100
-137.060760498047	3881.92492675781	0.4
-137.079208374023	93793.65625	9.71
-147.043998718262	148454.690429688	15.36
-147.076271057129	46299.0361328125	4.79
-148.047470092773	6516.5263671875	0.67
-148.060165405273	5060.16064453125	0.52
-148.079872131348	27249.5419921875	2.82
-148.084915161133	2965.43701171875	0.31
-151.880661010742	4251.25390625	0.44
-153.065826416016	16059.1528320312	1.66
-155.041900634766	2950.26489257812	0.31
-159.057067871094	2885.26391601562	0.3
-165.040451049805	6191.5	0.64
-165.054618835449	615694.97265625	63.72
-166.294631958008	4826.2314453125	0.5
-173.486709594727	3112.88696289062	0.32
-176.294235229492	3482.40258789062	0.36
-182.081188201904	353090.7734375	36.54
-192.803115844727	2815.35791015625	0.29
-202.086135864258	120572.661132812	12.48
-202.100662231445	5722.71240234375	0.59
-208.105644226074	6027.32958984375	0.62
-212.064224243164	40951.513671875	4.24
-212.546920776367	3294.35961914062	0.34
-215.030548095703	2844.96044921875	0.29
-219.112503051758	3053.4462890625	0.32
-220.097061157227	4142.263671875	0.43
-225.296691894531	3369.232421875	0.35
-246.04460144043	4092.14892578125	0.42
-247.107585906982	160139.884521484	16.57
-248.09130859375	111737.50390625	11.56
-248.334350585938	4942.72265625	0.51
-250.001190185547	4457.26806640625	0.46
-261.415008544922	3475.93676757812	0.36
-266.758697509766	3608.98876953125	0.37
-275.164428710938	4258.0537109375	0.44
-290.621398925781	4374.6171875	0.45
-293.112396240234	32461.78125	3.36
-293.114105224609	29779.12890625	3.08
-294.09651184082	75939.826171875	7.86
-294.107330322266	3196.60620117188	0.33
-297.643768310547	3068.45141601562	0.32
-311.131500244141	43559.3193359375	4.51
-311.137954711914	3476.56726074219	0.36
-313.788848876953	3409.77734375	0.35
-320.026641845703	3267.57104492188	0.34
-
-RECORD_TITLE:  MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 62
 PK$PEAK: m/z int. rel.int.
 102.048942565918	4303.8115234375	0.45
@@ -3840,34 +1921,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-101.525428771973	4244.95068359375	35.51
-101.695213317871	3385.59912109375	28.32
-119.048828125	4152.005859375	34.74
-123.044132232666	3785.5224609375	31.67
-124.907073974609	4038.091796875	33.78
-126.253456115723	3662.13037109375	30.64
-130.359146118164	3944.45581054688	33
-136.075408935547	7209.80151367188	60.32
-145.595932006836	3384.28491210938	28.31
-150.716735839844	4027.36254882812	33.69
-165.054832458496	11952.9467773438	100
-182.080932617188	4217.93798828125	35.29
-183.308929443359	3979.28833007812	33.29
-190.214126586914	3634.75854492188	30.41
-275.897308349609	4505.84912109375	37.7
-285.324310302734	4988.541015625	41.73
-313.157730102539	5351.81689453125	44.77
-324.759063720703	3623.89794921875	30.32
-329.386474609375	3902.72241210938	32.65
-
-RECORD_TITLE:  MZ:313.1745 | RT:70.5 | grpid:397 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	35.51
@@ -3894,74 +1948,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 59
-PK$PEAK: m/z int. rel.int.
-100.000617980957	2764.93823242188	1.39
-101.071342468262	52776.33203125	26.46
-110.060340881348	24591.759765625	12.33
-111.924682617188	2987.87060546875	1.5
-113.071136474609	3521.54345703125	1.77
-113.107749938965	4745.8115234375	2.38
-116.03458404541	7157.07080078125	3.59
-118.086532592773	152523.0625	76.46
-124.039489746094	95420.796875	47.83
-124.0751953125	5830.203125	2.92
-125.355590820312	2952.05908203125	1.48
-127.08674621582	14919.6650390625	7.48
-129.065933227539	16939.873046875	8.49
-129.102073669434	5174.90893554688	2.59
-129.56950378418	3229.58862304688	1.62
-131.118225097656	17803.7077636719	8.92
-133.050811767578	7192.8984375	3.61
-133.060806274414	179811.671875	90.14
-138.091178894043	11768.0251464844	5.9
-141.065505981445	5540.62353515625	2.78
-141.102127075195	18097.263671875	9.07
-141.112274169922	3000.49243164062	1.5
-143.117965698242	4690.75146484375	2.35
-145.060546875	39804.20703125	19.95
-154.09748840332	199481.4375	100
-154.110397338867	6653.892578125	3.34
-155.015762329102	4930.830078125	2.47
-155.081466674805	134560.96875	67.46
-155.117683410645	9135.45166015625	4.58
-155.152099609375	3026.45239257812	1.52
-157.133438110352	94024.890625	47.13
-158.092193603516	6244.7109375	3.13
-169.060424804688	5067.861328125	2.54
-170.044631958008	96956.9140625	48.6
-172.10791015625	36266.9609375	18.18
-178.415512084961	2798.56494140625	1.4
-182.092483520508	98820.796875	49.54
-182.128387451172	56813.08203125	28.48
-183.076568603516	32172.50390625	16.13
-183.112602233887	49895.705078125	25.01
-185.128265380859	24880.546875	12.47
-186.08716583252	24211.0078125	12.14
-187.071311950684	88360.20703125	44.29
-189.123641967773	17734.556640625	8.89
-196.948913574219	2996.55834960938	1.5
-200.103057861328	19847.759765625	9.95
-200.139114379883	16344.5825195312	8.19
-201.124221801758	4613.8994140625	2.31
-204.097801208496	76574.49609375	38.39
-208.096878051758	5119.6318359375	2.57
-210.124572753906	14695.6591796875	7.37
-211.107757568359	18789.5859375	9.42
-225.123199462891	4797.7587890625	2.41
-228.134841918945	26519.537109375	13.29
-245.35807800293	3679.95971679688	1.84
-255.133773803711	6747.7666015625	3.38
-272.159423828125	10641.6845703125	5.33
-299.171508789062	68947.8515625	34.56
-317.116455078125	4209.64306640625	2.11
-
-RECORD_TITLE:  MZ:317.1788 | RT:69.2 | grpid:407 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
-AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
-XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -4028,93 +2015,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 78
-PK$PEAK: m/z int. rel.int.
-100.63224029541	2963.869140625	0.4
-101.071395874023	149174.751831055	20.26
-101.206703186035	3570.3681640625	0.48
-102.055271148682	24799.04296875	3.37
-108.080657958984	4892.19140625	0.66
-108.081634521484	10953.9453125	1.49
-110.071514129639	4683.70764160156	0.64
-110.096813201904	52555.44140625	7.14
-110.366577148438	3414.05200195312	0.46
-112.075988769531	35052.5234375	4.76
-112.112503051758	26669.7333984375	3.62
-112.67554473877	3376.37451171875	0.46
-113.071197509766	4852.32629394531	0.66
-118.086502075195	21080.421875	2.86
-120.065803527832	56865.564453125	7.72
-122.827262878418	3484.9326171875	0.47
-128.107093811035	220110.3671875	29.89
-128.354934692383	3170.56494140625	0.43
-129.102348327637	93544.12890625	12.7
-130.049980163574	13078.6883544922	1.78
-130.086334228516	207334.921875	28.16
-131.081161499023	3706.05786132812	0.5
-136.075912475586	3415.15625	0.46
-138.09105682373	10252.4157714844	1.39
-140.070541381836	5268.96630859375	0.72
-141.065902709961	4718.63427734375	0.64
-142.122779846191	7076.05712890625	0.96
-144.102104187012	3472.76672363281	0.47
-145.727447509766	2849.14697265625	0.39
-146.079727172852	3270.75537109375	0.44
-155.117156982422	16230.1065673828	2.2
-155.118110656738	19353.3371582031	2.63
-155.306137084961	2754.38598632812	0.37
-156.076416015625	4794.39697265625	0.65
-156.077651977539	3957.36669921875	0.54
-156.100448608398	3721.38208007812	0.51
-157.097118377686	25811.8729248047	3.51
-159.076553344727	9673.98974609375	1.31
-165.269470214844	2941.64770507812	0.4
-169.59992980957	2906.36572265625	0.39
-171.077926635742	3279.56762695312	0.45
-173.12837600708	736402.455566406	100
-175.107643127441	98712.125	13.4
-183.112533569336	5188.830078125	0.7
-185.092338562012	8837.73626708984	1.2
-185.542449951172	2855.73461914062	0.39
-185.871612548828	3396.39013671875	0.46
-187.072006225586	5646.04931640625	0.77
-187.144203186035	13531.6088867188	1.84
-189.085006713867	4207.75341796875	0.57
-196.677001953125	3836.27905273438	0.52
-201.12349319458	81805.4133300781	11.11
-201.141998291016	4870.205078125	0.66
-203.102951049805	40584.607421875	5.51
-206.069625854492	3313.53002929688	0.45
-206.911346435547	3781.48364257812	0.51
-207.097984313965	13394.4077148438	1.82
-212.083724975586	2866.78637695312	0.39
-219.133857727051	27836.3818359375	3.78
-221.113983154297	5093.689453125	0.69
-224.080978393555	4571.36254882812	0.62
-229.116897583008	2883.51318359375	0.39
-237.601058959961	2892.41748046875	0.39
-241.118682861328	6213.60546875	0.84
-258.145965576172	26688.8759765625	3.62
-259.127563476562	6199.59521484375	0.84
-259.129089355469	6648.86767578125	0.9
-263.309234619141	3296.20361328125	0.45
-265.652374267578	3211.76806640625	0.44
-276.698638916016	3204.525390625	0.44
-279.226867675781	3227.61767578125	0.44
-291.824340820312	2872.27758789062	0.39
-302.170928955078	15033.4965820312	2.04
-304.179077148438	2929.642578125	0.4
-307.448608398438	2918.53735351562	0.4
-320.157135009766	5962.02001953125	0.81
-342.055236816406	3642.53344726562	0.49
-343.174377441406	4363.37353515625	0.59
-
-RECORD_TITLE:  MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 78
 PK$PEAK: m/z int. rel.int.
 100.63224029541	2963.869140625	0.4
@@ -4200,34 +2101,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-106.13370513916	3051.279296875	31.77
-128.50553894043	3386.35693359375	35.26
-129.365707397461	3141.83325195312	32.72
-137.635299682617	2781.98217773438	28.97
-144.017776489258	2624.34545898438	27.33
-153.065856933594	2935.0458984375	30.56
-155.72932434082	2785.9228515625	29.01
-174.750671386719	2664.54467773438	27.75
-179.621505737305	2628.43286132812	27.37
-190.996322631836	6637.37841796875	69.12
-190.997634887695	3309.103515625	34.46
-211.282440185547	2709.78198242188	28.22
-212.091339111328	2775.75756835938	28.91
-222.567947387695	2769.4775390625	28.84
-256.982543945312	3841.45336914062	40
-305.012542724609	5284.28857421875	55.03
-323.039337158203	9602.89892578125	100
-344.520050048828	3327.75537109375	34.65
-348.558624267578	3066.99365234375	31.94
-
-RECORD_TITLE:  MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 106.13370513916	3051.279296875	31.77
@@ -4254,23 +2128,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-110.071594238281	18136.025390625	100
-111.771446228027	2785.8037109375	15.36
-117.990272521973	2784.25244140625	15.35
-156.076690673828	14272.5439453125	78.7
-165.825180053711	2898.11499023438	15.98
-202.852157592773	3820.03295898438	21.06
-255.132080078125	4374.06005859375	24.12
-309.125244140625	6484.82861328125	35.76
-
-RECORD_TITLE:  MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
-AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
-XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -4286,22 +2144,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-102.055431365967	27022.8269042969	42.2
-109.076393127441	4476.58837890625	6.99
-130.049758911133	24178.3735351562	37.76
-157.133674621582	64029.02734375	100
-201.086990356445	60467.7214355469	94.44
-219.097457885742	39047.7158203125	60.98
-233.113388061523	43867.30859375	68.51
-
-RECORD_TITLE:  MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
-AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
-XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055431365967	27022.8269042969	42.2
@@ -4316,67 +2159,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 52
-PK$PEAK: m/z int. rel.int.
-102.039459228516	3126.5771484375	1.3
-102.055393218994	28924.8486328125	12.03
-105.638916015625	2670.29809570312	1.11
-115.054626464844	5557.07958984375	2.31
-117.057487487793	6078.82861328125	2.53
-117.070014953613	3981.421875	1.66
-118.06526184082	3313.49340820312	1.38
-130.05005645752	4868.30004882812	2.03
-130.065113067627	102264.188537598	42.54
-130.162689208984	3056.7685546875	1.27
-132.071838378906	3012.13842773438	1.25
-132.0810546875	102457.63671875	42.63
-132.654556274414	3404.462890625	1.42
-134.146469116211	3342.78857421875	1.39
-142.065338134766	23379.9931640625	9.73
-142.121871948242	2997.10668945312	1.25
-144.080966949463	95771.9963989258	39.84
-146.03205871582	3363.439453125	1.4
-148.061050415039	5300.45068359375	2.21
-156.029846191406	3091.78295898438	1.29
-159.091701507568	240368.406982422	100
-160.075492858887	27109.7802734375	11.28
-160.094924926758	11488.8818359375	4.78
-161.097595214844	4805.8994140625	2
-170.059925079346	138106.479553223	57.46
-170.158843994141	3004.7626953125	1.25
-171.062759399414	3257.57153320312	1.36
-172.07551574707	4901.2236328125	2.04
-175.081741333008	3287.94970703125	1.37
-182.887130737305	3075.35620117188	1.28
-185.055725097656	4065.85803222656	1.69
-187.143844604492	3390.4921875	1.41
-188.070938110352	5657.86596679688	2.35
-194.829803466797	3063.95654296875	1.27
-200.221343994141	3180.76538085938	1.32
-211.62971496582	2979.23071289062	1.24
-237.655975341797	2828.33325195312	1.18
-237.822662353516	3933.26025390625	1.64
-243.971221923828	3058.2705078125	1.27
-267.561004638672	3180.29345703125	1.32
-271.107147216797	3924.17333984375	1.63
-275.105682373047	4434.3291015625	1.84
-278.594848632812	3003.77319335938	1.25
-290.107940673828	6866.68310546875	2.86
-292.225799560547	2910.02954101562	1.21
-299.102325439453	15749.515625	6.55
-317.112945556641	71396.86328125	29.7
-319.119873046875	3982.1943359375	1.66
-326.211242675781	3113.96240234375	1.3
-331.68310546875	3073.66259765625	1.28
-341.972106933594	3192.58032226562	1.33
-347.064605712891	3606.46557617188	1.5
-
-RECORD_TITLE:  MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
-AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
-XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 52
 PK$PEAK: m/z int. rel.int.
 102.039459228516	3126.5771484375	1.3
@@ -4436,38 +2219,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
-109.028854370117	77211.3671875	100
-112.417579650879	2861.51879882812	3.71
-116.994819641113	14928.2919921875	19.33
-120.833572387695	2670.53662109375	3.46
-124.93717956543	4491.90380859375	5.82
-127.038955688477	18605.169921875	24.1
-140.010711669922	17025.10546875	22.05
-142.948211669922	6705.46044921875	8.68
-145.049789428711	6557.4921875	8.49
-162.45671081543	3080.2978515625	3.99
-163.060287475586	22311.455078125	28.9
-164.930374145508	42782.25390625	55.41
-173.020812988281	63736.734375	82.55
-178.944793701172	22036.150390625	28.54
-215.009567260742	14709.431640625	19.05
-218.967132568359	51529.28515625	66.74
-236.957992553711	29484.544921875	38.19
-244.980163574219	4468.62158203125	5.79
-261.036590576172	47865.4765625	61.99
-273.154998779297	3246.16064453125	4.2
-276.924835205078	5296.65771484375	6.86
-316.950531005859	7445.36279296875	9.64
-335.071899414062	3603.01391601562	4.67
-
-RECORD_TITLE:  MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
-AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
-XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -4498,55 +2250,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 40
-PK$PEAK: m/z int. rel.int.
-101.07145690918	42013.8671875	15.33
-102.055435180664	13601.3348388672	4.96
-106.050281524658	80382.76171875	29.33
-119.081886291504	20982.5908203125	7.66
-120.065902709961	36710.8544921875	13.39
-129.066047668457	38798.3251953125	14.16
-129.102546691895	8172.5771484375	2.98
-130.05001449585	32116.1342773438	11.72
-131.117923736572	58518.6560058594	21.35
-133.06086730957	9769.66430664062	3.56
-136.06169128418	84242.04296875	30.74
-138.091270446777	17284.3686523438	6.31
-142.123107910156	4127.76293945312	1.51
-147.076286315918	21140.9025878906	7.71
-154.049865722656	16886.4985351562	6.16
-155.117904663086	11958.1408691406	4.36
-157.061103820801	11410.8273925781	4.16
-169.133476257324	36649.73828125	13.37
-171.075836181641	15973.2768554688	5.83
-173.128398895264	19281.6587524414	7.03
-183.112934112549	24968.0172119141	9.11
-187.144176483154	35368.5026855469	12.9
-195.076560974121	4683.19836425781	1.71
-196.144481658936	274085.2265625	100
-197.128223419189	174569.551269531	63.69
-199.071220397949	22197.138671875	8.1
-200.05534362793	19542.0102539062	7.13
-200.139255523682	19403.5975341797	7.08
-211.107872009277	25114.0581054688	9.16
-214.154949188232	99234.4387207031	36.21
-216.097702026367	79466.4448242188	28.99
-217.081867218018	48405.6391601562	17.66
-224.139167785645	42035.3784179688	15.34
-225.123352050781	27503.9404296875	10.03
-228.134410858154	7447.71801757812	2.72
-230.113746643066	16533.8125	6.03
-234.108367919922	22634.8635253906	8.26
-242.150058746338	21764.7761230469	7.94
-329.181488037109	11274.7761230469	4.11
-347.136184692383	4085.76953125	1.49
-
-RECORD_TITLE:  MZ:347.1919 | RT:78 | grpid:479 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
-AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
-XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 101.07145690918	42013.8671875	15.33
@@ -4594,37 +2298,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
-102.055809020996	3488.69775390625	0.63
-105.000898361206	16336.8388671875	2.95
-105.978281021118	15852.0971679688	2.87
-114.001266479492	4553.93688964844	0.82
-117.996013641357	6775.927734375	1.23
-120.081104278564	13023.3732910156	2.35
-122.027236938477	553120.8125	100
-130.050018310547	86552.171875	15.65
-131.993957519531	7682.41979980469	1.39
-153.065776824951	20146.9638671875	3.64
-155.081321716309	13938.3671875	2.52
-159.021842956543	3775.62109375	0.68
-177.999046325684	83820.31640625	15.15
-181.060913085938	10014.1801757812	1.81
-185.037879943848	58502.39453125	10.58
-195.025619506836	160501.0390625	29.02
-199.071537017822	26622.7993164062	4.81
-205.994037628174	13038.1251220703	2.36
-223.020523071289	75684.09375	13.68
-231.043304443359	212588.828125	38.43
-289.03076171875	21141.5427246094	3.82
-335.036277770996	7863.31567382812	1.42
-
-RECORD_TITLE:  MZ:352.0633 | RT:112 | grpid:488 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
-AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
-XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055809020996	3488.69775390625	0.63
@@ -4654,100 +2328,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 85
-PK$PEAK: m/z int. rel.int.
-100.039588928223	12111.5087890625	4.67
-107.049629211426	4299.3486328125	1.66
-110.023170471191	3329.40161132812	1.28
-113.107704162598	4920.34716796875	1.9
-116.034530639648	7970.45849609375	3.07
-116.070457458496	3458.05126953125	1.33
-116.985847473145	13577.693359375	5.23
-119.073257446289	52893.6640625	20.38
-130.049957275391	20132.3671875	7.76
-133.060897827148	144405.171875	55.65
-134.060043334961	17994.07421875	6.93
-134.981506347656	5619.01708984375	2.17
-135.068466186523	23966.64453125	9.24
-138.09162902832	13969.5419921875	5.38
-141.102188110352	37979.31640625	14.64
-143.118011474609	7567.67626953125	2.92
-147.076568603516	19166.4921875	7.39
-155.117233276367	6305.6201171875	2.43
-156.102005004883	36974.96875	14.25
-158.013305664062	4057.98681640625	1.56
-165.070190429688	5099.9306640625	1.97
-171.112991333008	4143.97216796875	1.6
-173.092239379883	15757.16796875	6.07
-179.085739135742	7024.31640625	2.71
-181.064788818359	5268.21240234375	2.03
-181.101837158203	5614.2802734375	2.16
-183.080139160156	12282.3447265625	4.73
-183.113555908203	29961.744140625	11.55
-184.096923828125	12666.150390625	4.88
-187.075881958008	4133.361328125	1.59
-187.142852783203	3805.51293945312	1.47
-188.072265625	11006.3916015625	4.24
-189.04345703125	4672.9296875	1.8
-191.085342407227	22742.767578125	8.76
-194.072357177734	13341.189453125	5.14
-195.080490112305	19792.763671875	7.63
-201.123229980469	259482.203125	100
-207.079467773438	39465.890625	15.21
-209.096343994141	56589.96875	21.81
-210.067993164062	4406.3505859375	1.7
-211.075164794922	20023.044921875	7.72
-213.090377807617	18122.58984375	6.98
-215.072402954102	3484.60229492188	1.34
-219.079452514648	26361.6953125	10.16
-221.060852050781	4412.328125	1.7
-222.067459106445	3540.63134765625	1.36
-223.074951171875	7758.408203125	2.99
-224.080169677734	7972.9208984375	3.07
-225.090362548828	25800.498046875	9.94
-229.083251953125	3768.3662109375	1.45
-229.118225097656	12735.6953125	4.91
-230.070190429688	5364.15283203125	2.07
-235.075057983398	126146.1484375	48.61
-237.090667724609	160906.78125	62.01
-239.069213867188	14495.7060546875	5.59
-240.101486206055	4774.25439453125	1.84
-241.085800170898	46825.71484375	18.05
-242.118072509766	7847.2568359375	3.02
-248.07975769043	6978.37646484375	2.69
-248.124008178711	5452.91552734375	2.1
-252.101409912109	75927.4921875	29.26
-253.086029052734	26955.53515625	10.39
-254.117233276367	172187.140625	66.36
-256.095886230469	16094.89453125	6.2
-256.129821777344	3579.3505859375	1.38
-257.084869384766	6229.66748046875	2.4
-263.070037841797	17579.080078125	6.77
-265.084991455078	22661.712890625	8.73
-269.128082275391	117529.4765625	45.29
-270.111968994141	75451.5546875	29.08
-271.095458984375	6631.2734375	2.56
-280.097412109375	8217.4287109375	3.17
-281.081176757812	37312.8984375	14.38
-281.109832763672	5784.72265625	2.23
-283.096374511719	65701.3984375	25.32
-298.107055664062	90345.890625	34.82
-299.091491699219	8044.08203125	3.1
-300.122497558594	13494.9658203125	5.2
-315.133636474609	233480.109375	89.98
-316.117401123047	35712.87890625	13.76
-319.153411865234	5623.4189453125	2.17
-327.087799072266	5716.10888671875	2.2
-343.513671875	4175.29833984375	1.61
-344.113220214844	18831.517578125	7.26
-361.139190673828	34313.515625	13.22
-
-RECORD_TITLE:  MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
-XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -4840,43 +2421,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 28
-PK$PEAK: m/z int. rel.int.
-101.071460723877	22447.7890625	9.82
-102.055389404297	124352.671875	54.37
-102.202476501465	3083.99609375	1.35
-112.222114562988	3042.80590820312	1.33
-116.071235656738	6828.22705078125	2.99
-120.06575012207	122754.9296875	53.68
-130.049751281738	29039.6904296875	12.7
-140.07054901123	11533.4318847656	5.04
-142.122718811035	10574.3703613281	4.62
-143.118179321289	3994.87170410156	1.75
-148.060852050781	4624.80590820312	2.02
-152.107116699219	3751.466796875	1.64
-154.849838256836	3004.14819335938	1.31
-169.06022644043	4621.54443359375	2.02
-170.118118286133	7709.37158203125	3.37
-185.092147827148	11393.6999511719	4.98
-187.144096374512	105053.1640625	45.94
-197.129096984863	10520.5854492188	4.6
-202.127166748047	4503.88134765625	1.97
-213.086868286133	78922.734375	34.51
-215.138969421387	228697.65625	100
-231.097595214844	136025.984375	59.48
-231.119110107422	6252.3779296875	2.73
-231.143371582031	3239.9208984375	1.42
-238.79475402832	3672.62524414062	1.61
-242.328903198242	3181.13891601562	1.39
-243.1337890625	47365.04296875	20.71
-249.107627868652	8284.73291015625	3.62
-
-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 101.071460723877	22447.7890625	9.82
@@ -4912,35 +2457,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
-100.313407897949	6955.587890625	2.25
-103.620452880859	5906.43359375	1.91
-119.049404144287	67519.607421875	21.83
-120.495223999023	7355.00341796875	2.38
-123.0442237854	108176.8671875	34.98
-124.589881896973	6751.685546875	2.18
-136.075706481934	309278.046875	100
-147.044059753418	50436.212890625	16.31
-152.85009765625	7171.017578125	2.32
-160.325393676758	6112.95458984375	1.98
-165.054527282715	239925.640625	77.58
-182.081161499023	135656.0546875	43.86
-215.139312744141	8024.45361328125	2.59
-216.112907409668	12928.3149414062	4.18
-216.143112182617	8893.7724609375	2.88
-246.316207885742	5869.61962890625	1.9
-253.381652832031	6271.06396484375	2.03
-351.907806396484	7833.08203125	2.53
-353.493469238281	6891.98046875	2.23
-362.615264892578	7317.9599609375	2.37
-
-RECORD_TITLE:  MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
-AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
-XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.25
@@ -4968,20 +2485,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-113.532424926758	3462.68896484375	100
-117.139762878418	3111.56518554688	89.86
-141.411041259766	2775.10424804688	80.14
-159.579620361328	2853.40112304688	82.4
-165.934677124023	2729.99926757812	78.84
-
-RECORD_TITLE:  MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
-AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
-XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -4994,38 +2498,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
-101.071403503418	12982.2459716797	22.05
-102.055458068848	19944.7926025391	33.88
-116.034637451172	3510.90710449219	5.96
-129.066040039062	10699.6577148438	18.18
-129.102325439453	13277.869140625	22.56
-130.049957275391	58865.9428710938	100
-130.086296081543	5697.1201171875	9.68
-133.060848236084	14135.4111328125	24.01
-134.044826507568	12062.333984375	20.49
-138.091274261475	4080.06127929688	6.93
-141.102306365967	11987.3245849609	20.36
-147.076362609863	49614.8515625	84.28
-148.060459136963	4352.32922363281	7.39
-155.117980957031	10163.3474121094	17.27
-183.11319732666	11204.8664550781	19.03
-187.107566833496	30181.8891601562	51.27
-196.144451141357	15253.4743652344	25.91
-197.128623962402	19183.3891601562	32.59
-200.139324188232	15710.8400878906	26.69
-201.123405456543	35459.3984375	60.24
-215.139488220215	23211.8754882812	39.43
-229.118267059326	6735.91967773438	11.44
-244.092918395996	9322.70654296875	15.84
-
-RECORD_TITLE:  MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
-AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
-XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071403503418	12982.2459716797	22.05
@@ -5056,44 +2529,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 29
-PK$PEAK: m/z int. rel.int.
-102.766708374023	3929.609375	7.5
-117.806762695312	3366.19604492188	6.43
-118.686012268066	3622.3388671875	6.91
-123.743171691895	3217.89379882812	6.14
-125.071136474609	12022.4211425781	22.95
-128.317962646484	2899.56469726562	5.53
-136.075866699219	23457.38671875	44.78
-142.836349487305	3245.5166015625	6.2
-147.454162597656	3399.47290039062	6.49
-151.377349853516	3015.4287109375	5.76
-155.045272827148	3647.17114257812	6.96
-165.054244995117	5754.60986328125	10.98
-167.081008911133	6179.26220703125	11.8
-167.082138061523	5944.7177734375	11.35
-175.066543579102	3524.22631835938	6.73
-182.081329345703	4438.41357421875	8.47
-185.092002868652	52388.046875	100
-196.059860229492	4624.06640625	8.83
-196.061447143555	4606.38916015625	8.79
-211.785034179688	3312.98022460938	6.32
-213.086883544922	6513.75048828125	12.43
-243.112808227539	6943.72216796875	13.25
-243.903228759766	3231.54345703125	6.17
-279.134262084961	20368.2421875	38.88
-317.111999511719	7535.61669921875	14.38
-317.114227294922	13560.7890625	25.89
-359.123138427734	5193.3125	9.91
-359.126098632812	3799.70556640625	7.25
-394.346771240234	3509.42309570312	6.7
-
-RECORD_TITLE:  MZ:394.1621 | RT:112 | grpid:596 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
-AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
-XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.5
@@ -5130,61 +2566,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 46
-PK$PEAK: m/z int. rel.int.
-100.988891601562	43947.080078125	1.04
-101.309761047363	3056.51245117188	0.07
-108.061096191406	3763.66381835938	0.09
-109.599235534668	2997.06420898438	0.07
-116.995037078857	111392.933898926	2.63
-123.777450561523	8107.2958984375	0.19
-124.999862670898	51841.46484375	1.22
-136.999862670898	251506.359375	5.93
-140.010749816895	95939.6484375	2.26
-140.450241088867	8842.6044921875	0.21
-140.528503417969	8499.00390625	0.2
-141.789901733398	3405.86743164062	0.08
-155.010334014893	4240725.03125	100
-156.013954162598	17596.9311523438	0.41
-157.014739990234	87486.65625	2.06
-159.085784912109	3452.07983398438	0.08
-169.349212646484	3243.4013671875	0.08
-173.020824432373	353005.354003906	8.32
-173.036026000977	18195.396484375	0.43
-173.584411621094	3040.2529296875	0.07
-175.025650024414	10171.7297363281	0.24
-178.950508117676	33158.3759765625	0.78
-193.485229492188	3269.10034179688	0.08
-195.501876831055	7862.93017578125	0.19
-196.037071228027	49913.736328125	1.18
-201.402801513672	7493.45556640625	0.18
-211.036575317383	265732.752563477	6.27
-213.039443969727	4484.9384765625	0.11
-213.640502929688	9425.62890625	0.22
-216.965675354004	142565.0078125	3.36
-222.872299194336	7800.2646484375	0.18
-229.047023773193	386616.955200195	9.12
-229.070068359375	19001.33984375	0.45
-231.051681518555	5354.7197265625	0.13
-234.976566314697	479061.331665039	11.3
-236.981048583984	5037.50830078125	0.12
-247.057487487793	131127.1796875	3.09
-254.277374267578	4000.4482421875	0.09
-257.992340087891	16358.1513671875	0.39
-291.002975463867	203816.6875	4.81
-309.013046264648	24559.9672851562	0.58
-311.400085449219	10430.2568359375	0.25
-364.542114257812	7702.04541015625	0.18
-373.381866455078	3680.00122070312	0.09
-376.881713867188	8704.376953125	0.21
-404.745391845703	7731.3017578125	0.18
-
-RECORD_TITLE:  MZ:401.0617 | RT:34 | grpid:612 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
-AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
-XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.988891601562	43947.080078125	1.04
@@ -5238,27 +2620,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-136.051010131836	4214.84375	1.59
-136.061767578125	170576.3046875	64.29
-137.045783996582	265340.859375	100
-149.350723266602	2960.25122070312	1.12
-152.028915405273	3706.61962890625	1.4
-155.559341430664	3138.55590820312	1.18
-176.857574462891	3244.943359375	1.22
-191.558868408203	3635.75805664062	1.37
-207.745498657227	2866.4462890625	1.08
-215.409362792969	3903.9443359375	1.47
-254.295944213867	4236.8359375	1.6
-305.455352783203	3670.34033203125	1.38
-
-RECORD_TITLE:  MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
-XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 136.051010131836	4214.84375	1.59
@@ -5278,46 +2640,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
-102.055419921875	29241.109375	5.9
-104.053215026855	36839.7578125	7.44
-109.02864074707	18452.52734375	3.72
-111.270988464355	3561.50805664062	0.72
-116.052536010742	3233.939453125	0.65
-116.070777893066	13699.947265625	2.77
-126.055152893066	96099.703125	19.4
-127.451728820801	3604.42553710938	0.73
-130.050262451172	4331.92431640625	0.87
-132.102096557617	40127.29296875	8.1
-138.054977416992	495429.3125	100
-143.08235168457	5169.75390625	1.04
-144.0654296875	110722.25	22.35
-144.076126098633	5807.7001953125	1.17
-159.075912475586	12614.484375	2.55
-161.074722290039	4780.4208984375	0.96
-163.027908325195	3617.16259765625	0.73
-168.065414428711	104829.1171875	21.16
-171.076583862305	7918.15283203125	1.6
-173.12809753418	6250.19384765625	1.26
-179.168167114258	3541.37573242188	0.71
-186.075805664062	92374.96875	18.65
-187.071105957031	19836.36328125	4
-189.06901550293	20552.5390625	4.15
-189.086181640625	6041.65234375	1.22
-201.086990356445	23055.71875	4.65
-270.140502929688	3485.42749023438	0.7
-276.108459472656	36373.86328125	7.34
-293.534423828125	3759.82836914062	0.76
-302.942840576172	3783.8955078125	0.76
-344.885498046875	3337.09936523438	0.67
-
-RECORD_TITLE:  MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
-AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
-XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -5356,26 +2679,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-101.072120666504	3460.662109375	2.89
-130.050003051758	23700.412109375	19.76
-143.118316650391	6467.0634765625	5.39
-147.076400756836	57435.73046875	47.89
-171.114654541016	3607.89379882812	3.01
-187.107620239258	12488.6435546875	10.41
-212.347091674805	2953.01245117188	2.46
-227.102462768555	13762.5078125	11.47
-244.129257202148	119940.1875	100
-291.886047363281	3740.046875	3.12
-299.767974853516	4064.77465820312	3.39
-
-RECORD_TITLE:  MZ:414.2346 | RT:113.6 | grpid:641 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
-AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
-XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -5394,65 +2698,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 50
-PK$PEAK: m/z int. rel.int.
-101.071632385254	21183.01171875	8.79
-110.024345397949	4356.50732421875	1.81
-115.050491333008	95092.8828125	39.44
-115.058029174805	5113.0302734375	2.12
-125.035163879395	3798.44970703125	1.58
-128.03466796875	7057.6240234375	2.93
-129.066192626953	14344.888671875	5.95
-132.076797485352	241117.15625	100
-136.039596557617	19952.20703125	8.27
-138.091293334961	7483.42236328125	3.1
-139.050628662109	14222.2255859375	5.9
-139.131530761719	3395.9853515625	1.41
-153.06575012207	6803.0126953125	2.82
-156.076614379883	6305.38037109375	2.62
-164.034301757812	8484.1953125	3.52
-167.044952392578	8397.5390625	3.48
-170.983276367188	3608.68090820312	1.5
-181.060546875	27577.30859375	11.44
-182.129257202148	23290.46875	9.66
-183.112838745117	27057.6171875	11.22
-183.282043457031	3755.23095703125	1.56
-184.071365356445	23913.513671875	9.92
-185.092208862305	13970.9443359375	5.79
-198.087966918945	5590.96142578125	2.32
-201.086441040039	5095.77099609375	2.11
-209.055572509766	59876.9453125	24.83
-211.107772827148	12975.3623046875	5.38
-213.087799072266	5400.66064453125	2.24
-215.114074707031	5145.68017578125	2.13
-220.108795166016	14700.2373046875	6.1
-221.093078613281	4728.6259765625	1.96
-226.082061767578	96564.5859375	40.05
-226.604354858398	3716.79638671875	1.54
-237.134994506836	4390.27392578125	1.82
-238.118011474609	13940.3623046875	5.78
-243.108535766602	103141.328125	42.78
-263.102355957031	24783.052734375	10.28
-266.114227294922	19456.26953125	8.07
-279.144805908203	32799.67578125	13.6
-280.128326416016	29510.955078125	12.24
-283.140472412109	6341.9501953125	2.63
-285.156372070312	5746.60009765625	2.38
-303.174591064453	3790.90161132812	1.57
-304.180053710938	17383.96875	7.21
-308.125305175781	15675.556640625	6.5
-324.118499755859	8504.177734375	3.53
-325.152770996094	6104.4619140625	2.53
-342.175933837891	6313.189453125	2.62
-372.336669921875	3619.55493164062	1.5
-382.172210693359	4940.5458984375	2.05
-
-RECORD_TITLE:  MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
-AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
-XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -5510,34 +2756,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
-102.055618286133	3558.69995117188	16.65
-120.080558776855	4530.3798828125	21.19
-120.081420898438	3910.62768554688	18.29
-132.102210998535	3878.61560058594	18.14
-139.996002197266	3161.169921875	14.79
-152.552886962891	3656.74609375	17.1
-164.107551574707	5284.36694335938	24.72
-169.504211425781	3314.57250976562	15.5
-174.759521484375	3360.31762695312	15.72
-230.140182495117	3358.00244140625	15.71
-241.255187988281	3994.02172851562	18.68
-243.135665893555	3991.35827636719	18.67
-244.20588684082	3930.2548828125	18.38
-267.45654296875	4267.03759765625	19.96
-339.154739379883	21379.2734375	100
-387.176788330078	4423.681640625	20.69
-404.268035888672	3815.27880859375	17.85
-438.548736572266	3631.70874023438	16.99
-442.898986816406	3885.36962890625	18.17
-
-RECORD_TITLE:  MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
-AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
-XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	16.65
@@ -5564,40 +2783,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
-PK$PEAK: m/z int. rel.int.
-101.071411132812	46732.83203125	5.16
-102.055374145508	88983.625	9.83
-103.054443359375	24983.80859375	2.76
-105.530052185059	3419.52978515625	0.38
-110.183616638184	3628.88647460938	0.4
-120.081016540527	905217.25	100
-129.066268920898	31941.962890625	3.53
-130.049987792969	396376.3125	43.79
-131.049407958984	5914.91162109375	0.65
-147.076416015625	280807.375	31.02
-172.265274047852	3955.26342773438	0.44
-186.091079711914	48435.109375	5.35
-195.076812744141	14915.5986328125	1.65
-204.101287841797	5574.19091796875	0.62
-206.006805419922	3512.30712890625	0.39
-213.086929321289	7143.0380859375	0.79
-223.071517944336	24099.07421875	2.66
-231.111724853516	4500.54296875	0.5
-240.097366333008	25176.005859375	2.78
-241.081497192383	67114.1484375	7.41
-249.123306274414	153377.234375	16.94
-258.108184814453	74684.1171875	8.25
-276.116180419922	4201.1201171875	0.46
-277.118377685547	22414.9140625	2.48
-410.809265136719	3803.65478515625	0.42
-
-RECORD_TITLE:  MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
-AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
-XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -5630,73 +2816,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 58
-PK$PEAK: m/z int. rel.int.
-100.022125244141	4625.44140625	0.65
-100.719017028809	3763.74951171875	0.53
-107.576271057129	4735.4990234375	0.67
-109.076524734497	20480.990234375	2.88
-110.071723937988	14743.712890625	2.07
-110.401245117188	3418.24340820312	0.48
-112.021869659424	79995.734375	11.25
-113.366981506348	3165.77563476562	0.45
-114.024883270264	11422.1201171875	1.61
-114.037574768066	11824.7127685547	1.66
-115.541198730469	3385.00244140625	0.48
-121.469749450684	3152.97924804688	0.44
-122.071641921997	6516.54113769531	0.92
-126.233474731445	3327.49194335938	0.47
-126.549896240234	3256.05395507812	0.46
-127.032583236694	471138.859375	66.29
-128.040386199951	710760.3125	100
-129.048183441162	57302.4111328125	8.06
-129.066558837891	4622.013671875	0.65
-131.77490234375	3932.56909179688	0.55
-136.077072143555	5147.11962890625	0.72
-136.087074279785	21517.296875	3.03
-137.094879150391	32409.6010742188	4.56
-138.102600097656	28306.8862304688	3.98
-139.032386779785	77151.568359375	10.85
-140.118263244629	5251.27661132812	0.74
-140.147064208984	3347.60473632812	0.47
-141.048042297363	143646.43359375	20.21
-142.019592285156	3923.31298828125	0.55
-145.079452514648	3976.85620117188	0.56
-155.081253051758	34531.5834960938	4.86
-155.081878662109	42803.56640625	6.02
-156.059150695801	3940.05224609375	0.55
-158.311553955078	3326.94677734375	0.47
-160.029987335205	27621.7407226562	3.89
-160.364395141602	3934.6845703125	0.55
-164.081844329834	6884.97021484375	0.97
-167.027667999268	9330.1650390625	1.31
-168.059448242188	6491.17895507812	0.91
-169.067504882812	5221.84265136719	0.73
-170.07458114624	154369.56640625	21.72
-182.092395782471	375700.375	52.86
-184.108131408691	22535.6166992188	3.17
-185.037769317627	83031.794921875	11.68
-192.237030029297	4258.80029296875	0.6
-200.7451171875	3717.48681640625	0.52
-208.914321899414	3762.73291015625	0.53
-212.58805847168	3808.69091796875	0.54
-214.06413269043	40119.607421875	5.64
-215.071594238281	30723.140625	4.32
-215.072902679443	19633.1513671875	2.76
-216.080024719238	240310.37890625	33.81
-217.347595214844	4307.0146484375	0.61
-220.97737121582	4221.736328125	0.59
-328.149810791016	4235.30517578125	0.6
-429.137390136719	48311.54296875	6.8
-429.18994140625	6761.64990234375	0.95
-443.335296630859	3914.4736328125	0.55
-
-RECORD_TITLE:  MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
-AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
-XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 58
 PK$PEAK: m/z int. rel.int.
 100.022125244141	4625.44140625	0.65
@@ -5762,25 +2882,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-114.550689697266	3498.04321289062	3.12
-126.055046081543	4136.9013671875	3.69
-198.05632019043	3261.10668945312	2.91
-211.105438232422	20831.2734375	18.6
-238.933578491211	3566.369140625	3.18
-308.157409667969	49625.7265625	44.32
-308.725555419922	3355.22119140625	3
-391.194641113281	36035.12109375	32.18
-419.187896728516	22114.62890625	19.75
-436.216918945312	111983.46875	100
-
-RECORD_TITLE:  MZ:436.215 | RT:113.6 | grpid:699 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
-AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
-XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -5798,36 +2900,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
-101.581962585449	3264.87109375	10.2
-116.071166992188	3482.65063476562	10.88
-132.101989746094	22861.818359375	71.43
-140.506622314453	3661.59790039062	11.44
-147.764419555664	3555.626953125	11.11
-166.32194519043	3513.9169921875	10.98
-173.128684997559	15047.4008789062	47.02
-190.630355834961	3462.4130859375	10.82
-219.13419342041	18938.3564453125	59.17
-223.021774291992	3237.18212890625	10.11
-237.121078491211	10533.7990722656	32.91
-241.07926940918	10459.0668945312	32.68
-272.117065429688	3352.75439453125	10.48
-272.986541748047	3474.1796875	10.86
-298.806793212891	3269.32861328125	10.21
-319.409149169922	3631.1552734375	11.35
-328.813140869141	3904.8525390625	12.2
-338.132110595703	21197.6826171875	66.23
-434.605041503906	3691.54809570312	11.53
-437.200073242188	32005.328125	100
-437.202575683594	31969.298828125	99.89
-
-RECORD_TITLE:  MZ:437.262 | RT:82.7 | grpid:705 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
-AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
-XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.581962585449	3264.87109375	10.2
@@ -5856,24 +2929,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-102.97029876709	3784.47021484375	8.69
-104.049896240234	3122.90185546875	7.17
-116.335182189941	3076.12817382812	7.07
-116.576026916504	2942.82885742188	6.76
-173.128524780273	11933.6540527344	27.41
-183.460662841797	3233.1337890625	7.43
-242.185913085938	4649.87841796875	10.68
-431.172515869141	3883.38818359375	8.92
-452.189651489258	43539.763671875	100
-
-RECORD_TITLE:  MZ:452.192 | RT:112.8 | grpid:739 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
-AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
-XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	8.69
@@ -5890,25 +2946,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-108.938446044922	3487.57153320312	0.24
-110.10814666748	3973.40063476562	0.28
-112.037200927734	64088.408203125	4.45
-143.304336547852	4037.703125	0.28
-150.591278076172	5008.4482421875	0.35
-153.052314758301	41625.958984375	2.89
-194.078971862793	5477.90405273438	0.38
-224.089454650879	63665.341796875	4.42
-242.099769592285	1441747.6875	100
-483.839416503906	4609.6552734375	0.32
-
-RECORD_TITLE:  MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
-AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
-XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.938446044922	3487.57153320312	0.24
@@ -5926,48 +2964,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 33
-PK$PEAK: m/z int. rel.int.
-102.055290222168	25408.091796875	7.69
-114.073616027832	4833.80419921875	1.46
-115.087074279785	4629.81689453125	1.4
-116.070701599121	7154.1357421875	2.16
-118.086708068848	16256.9169921875	4.92
-120.065902709961	45274.0078125	13.7
-127.086898803711	6351.52294921875	1.92
-129.102325439453	330451.9375	100
-130.050109863281	20902.541015625	6.33
-139.086563110352	4282.58251953125	1.3
-141.065887451172	19794.552734375	5.99
-143.081634521484	4180.470703125	1.27
-145.060836791992	12183.693359375	3.69
-155.082183837891	6239.6240234375	1.89
-155.117782592773	16064.8671875	4.86
-157.097106933594	126526.3125	38.29
-159.076431274414	88771.7109375	26.86
-169.824691772461	3394.9814453125	1.03
-173.09196472168	47060.4453125	14.24
-175.107482910156	14841.31640625	4.49
-183.076766967773	6105.44970703125	1.85
-183.113021850586	14382.08203125	4.35
-187.071426391602	43003.76171875	13.01
-187.107849121094	41273.53125	12.49
-191.102890014648	6334.61572265625	1.92
-215.102142333984	27825.716796875	8.42
-252.097564697266	4154.2255859375	1.26
-262.139984130859	4305.97509765625	1.3
-270.107604980469	18771.7109375	5.68
-272.124145507812	107939.2109375	32.66
-274.102722167969	5811.99951171875	1.76
-288.119079589844	46286.41015625	14.01
-359.028900146484	14643.9267578125	4.43
-
-RECORD_TITLE:  MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
-AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
-XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -6008,50 +3005,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 35
-PK$PEAK: m/z int. rel.int.
-102.055366516113	21051.8110351562	10.42
-102.06177520752	3275.78784179688	1.62
-103.278198242188	3364.96044921875	1.67
-103.568260192871	3338.787109375	1.65
-109.02855682373	5442.65234375	2.69
-112.885681152344	3330.005859375	1.65
-116.070863723755	19604.572265625	9.7
-117.074157714844	4382.4052734375	2.17
-126.054988861084	42696.5297851562	21.13
-127.058540344238	15406.0958251953	7.63
-130.050010681152	17191.7501220703	8.51
-131.052932739258	3582.9775390625	1.77
-138.054950714111	202033.9140625	100
-139.058448791504	100415.36328125	49.7
-144.065536499023	52288.6015625	25.88
-145.068897247314	22610.4614257812	11.19
-148.060371398926	65520.4560546875	32.43
-149.063915252686	19582.2504882812	9.69
-164.992126464844	3413.22827148438	1.69
-168.065673828125	34472.0927734375	17.06
-169.069103240967	22984.6337890625	11.38
-186.076126098633	28176.646484375	13.95
-187.079540252686	18965.4482421875	9.39
-199.405822753906	3979.18115234375	1.97
-218.489898681641	3360.4560546875	1.66
-241.122634887695	3873.60595703125	1.92
-259.666381835938	4058.85961914062	2.01
-267.132629394531	3835.806640625	1.9
-276.075790405273	5173.6982421875	2.56
-292.791442871094	3937.0400390625	1.95
-301.13948059082	13626.3889160156	6.74
-302.142250061035	25419.3266601562	12.58
-360.640808105469	4196.35400390625	2.08
-396.660095214844	3955.03051757812	1.96
-480.125091552734	3905.12133789062	1.93
-
-RECORD_TITLE:  MZ:476.1907 | RT:81.2 | grpid:787 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
-AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
-XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 102.055366516113	21051.8110351562	10.42
@@ -6094,22 +3048,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-103.690208435059	5716.66162109375	0.05
-112.050846099854	11784687	100
-174.621200561523	5244.80419921875	0.04
-200.266555786133	5990.37744140625	0.05
-244.092681884766	114135.3828125	0.97
-294.906677246094	6473.75732421875	0.05
-448.8837890625	6051.86181640625	0.05
-
-RECORD_TITLE:  MZ:487.1812 | RT:66.7 | grpid:812 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
-AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
-XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 103.690208435059	5716.66162109375	0.05
@@ -6124,58 +3063,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 43
-PK$PEAK: m/z int. rel.int.
-101.02392578125	4665.49853515625	0.46
-102.055374145508	147275.96875	14.46
-102.392883300781	3496.21337890625	0.34
-108.04434967041	4591.63720703125	0.45
-108.044906616211	7338.142578125	0.72
-109.028678894043	35977.96484375	3.53
-110.060516357422	4515.4990234375	0.44
-112.050483703613	5202.08544921875	0.51
-114.055294036865	8047.6591796875	0.79
-116.070938110352	148026.921875	14.53
-126.055130004883	383223.53125	37.62
-127.039051055908	19638.7255859375	1.93
-130.049903869629	124625.0859375	12.23
-131.064346313477	4367.2939453125	0.43
-133.538024902344	3557.1923828125	0.35
-134.355972290039	4310.93603515625	0.42
-136.169921875	4170.79638671875	0.41
-138.054985046387	1018626.90625	100
-140.379119873047	4150.32763671875	0.41
-144.054061889648	6955.7412109375	0.68
-144.065574645996	275421.6875	27.04
-148.060394287109	523997.53125	51.44
-150.054046630859	3918.6318359375	0.38
-168.051147460938	6748.05224609375	0.66
-168.065574645996	174448.5546875	17.13
-186.076110839844	123347.046875	12.11
-197.289779663086	4408.47607421875	0.43
-219.097625732422	8514.79125976562	0.84
-230.102722167969	7866.95288085938	0.77
-239.558517456055	4159.935546875	0.41
-258.096481323242	12516.89453125	1.23
-285.323272705078	4496.87939453125	0.44
-291.116821289062	6737.97021484375	0.66
-291.118927001953	8675.626953125	0.85
-301.107269287109	5462.4970703125	0.54
-301.139266967773	89015.59375	8.74
-302.220367431641	3734.84155273438	0.37
-319.864624023438	4290.947265625	0.42
-329.133895874023	12967.8857421875	1.27
-332.25048828125	4750.3056640625	0.47
-342.581665039062	3982.03881835938	0.39
-376.824645996094	3809.353515625	0.37
-426.685913085938	4104.65283203125	0.4
-
-RECORD_TITLE:  MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
-AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
-XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 43
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -6226,60 +3114,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 45
-PK$PEAK: m/z int. rel.int.
-101.778099060059	3795.03295898438	0.42
-106.049766540527	6611.89404296875	0.74
-109.610725402832	3484.1552734375	0.39
-110.071098327637	19380.7294921875	2.16
-113.020816802979	9337.1875	1.04
-126.054611206055	5812.5556640625	0.65
-127.031745910645	4190.18701171875	0.47
-136.075546264648	26832.8837890625	2.99
-137.078796386719	9176.759765625	1.02
-138.054496765137	22557.607421875	2.51
-148.036193847656	6227.35693359375	0.69
-159.81298828125	3442.19995117188	0.38
-167.347625732422	4180.2548828125	0.47
-170.04133605957	5330.70458984375	0.59
-180.837631225586	3948.50952148438	0.44
-184.057907104492	8015.86474609375	0.89
-186.075622558594	4476.88330078125	0.5
-188.469665527344	3955.94091796875	0.44
-195.686859130859	3936.31909179688	0.44
-200.988327026367	3759.4541015625	0.42
-208.058097839355	58436.056640625	6.5
-210.997604370117	4414.2978515625	0.49
-214.955703735352	4026.87036132812	0.45
-226.046966552734	7511.52294921875	0.84
-226.068435668945	146951.8125	16.35
-236.147369384766	6149.79077148438	0.68
-241.538787841797	4289.0048828125	0.48
-244.78190612793	4454.5654296875	0.5
-276.721008300781	3612.77392578125	0.4
-279.0947265625	24795.88671875	2.76
-296.157531738281	4649.9521484375	0.52
-297.103424072266	4021.5634765625	0.45
-298.089447021484	615103.03125	68.43
-308.5830078125	4018.92358398438	0.45
-311.841857910156	3540.38208007812	0.39
-313.098754882812	4193.3427734375	0.47
-323.121139526367	466568.765625	51.91
-351.116027832031	196796	21.89
-368.141418457031	7687.5947265625	0.86
-368.143646240234	8117.44580078125	0.9
-369.124267578125	5257.81591796875	0.58
-369.126586914062	886075.9375	98.58
-452.164505004883	53825.01953125	5.99
-480.157821655273	18973.7768554688	2.11
-498.169242858887	898832.592529297	100
-
-RECORD_TITLE:  MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
-AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
-XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 45
 PK$PEAK: m/z int. rel.int.
 101.778099060059	3795.03295898438	0.42
@@ -6332,7 +3167,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28
@@ -6345,20 +3180,3 @@
 231.170310974121	77430.171875	3.99
 473.909973144531	4030.2705078125	0.21
 
-RECORD_TITLE:  MZ:499.2505 | RT:129.3 | grpid:843 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
-AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
-XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-110.034912109375	5403.05908203125	0.28
-118.086486816406	5748.27075195312	0.3
-119.035583496094	4770.26611328125	0.25
-137.045799255371	1940576.6875	100
-143.80290222168	3752.88916015625	0.19
-185.164245605469	6015.66552734375	0.31
-188.177719116211	3627.47534179688	0.19
-231.170310974121	77430.171875	3.99
-473.909973144531	4030.2705078125	0.21
-
author	tomnl
date	Tue, 04 Jun 2019 10:38:28 -0400
parents	fc9bb7e49a3a
children	a90832e6acb2