Mercurial > repos > tomnl > mspurity_puritya

diff test-data/createMSP_output_av_inter.msp @ 1:5106070fe93b draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author: tomnl
date: Tue, 04 Jun 2019 10:46:29 -0400
parents: 1251fc5c058e
children: a6f519dff5a8
--- a/test-data/createMSP_output_av_inter.msp	Fri May 24 09:11:29 2019 -0400
+++ b/test-data/createMSP_output_av_inter.msp	Tue Jun 04 10:46:29 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
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-116.986122131348	54931.22265625	2.27
-120.011371612549	254724.15625	10.55
-121.015331268311	3790.49938964844	0.16
-121.028656005859	78045.68359375	3.23
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-125.026542663574	18349.87890625	0.76
-129.021514892578	76939.79296875	3.19
-131.049354553223	7661.98791503906	0.32
-132.047546386719	5366.337890625	0.22
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-134.996475219727	54266.62109375	2.25
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-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
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-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.
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-
-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.
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-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.
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-
-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.
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-
-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.
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-
-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.
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-
-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.
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-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.
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-
-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.
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-
-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.
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-
-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.
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-
-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.
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-
-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.
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-
-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.
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-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.
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-
-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.
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-
-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.
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-
-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.
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-
-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.
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-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.
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-RECORD_TITLE:  MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
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-XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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
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-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.
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-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.
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-
-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.
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-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.
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-
-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.
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-
-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.
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-RECORD_TITLE:  MZ:246.1449 | RT:56 | grpid:238 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
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-XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
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-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 
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-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.
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-
-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$NUM_PEAK: 20
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-RECORD_TITLE:  MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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
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-RECORD_TITLE:  MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
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-RECORD_TITLE:  MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
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-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$NUM_PEAK: 36
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-RECORD_TITLE:  MZ:277.1029 | RT:34 | grpid:311 | file:NA
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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
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-RECORD_TITLE:  MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
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-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 
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-RECORD_TITLE:  MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
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-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 
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-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$NUM_PEAK: 21
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-RECORD_TITLE:  MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
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-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$NUM_PEAK: 12
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-RECORD_TITLE:  MZ:287.052 | RT:43.2 | grpid:332 | file:NA
-MS$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
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-RECORD_TITLE:  MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
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-XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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
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-RECORD_TITLE:  MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
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-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 
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-RECORD_TITLE:  MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
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-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
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-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
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-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 
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-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 
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-RECORD_TITLE:  MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
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-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$NUM_PEAK: 14
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-RECORD_TITLE:  MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
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-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$NUM_PEAK: 51
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-RECORD_TITLE:  MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
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-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$NUM_PEAK: 62
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-RECORD_TITLE:  MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
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-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 
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-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 
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-MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
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-XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
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-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$NUM_PEAK: 19
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-RECORD_TITLE:  MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
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-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$NUM_PEAK: 8
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-RECORD_TITLE:  MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
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-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$NUM_PEAK: 7
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-RECORD_TITLE:  MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
-MS$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
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-RECORD_TITLE:  MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
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-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 
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-RECORD_TITLE:  MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
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-XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
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-RECORD_TITLE:  MZ:347.1919 | RT:78 | grpid:479 | file:NA
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-XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:352.0633 | RT:112 | grpid:488 | file:NA
-MS$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
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-RECORD_TITLE:  MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
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-XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
-MS$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
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-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 
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-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$NUM_PEAK: 12
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-RECORD_TITLE:  MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
-MS$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$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
-MS$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
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-
-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$NUM_PEAK: 50
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-RECORD_TITLE:  MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
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-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$NUM_PEAK: 19
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-RECORD_TITLE:  MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
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-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$NUM_PEAK: 25
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-RECORD_TITLE:  MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
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-XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
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-XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:436.215 | RT:113.6 | grpid:699 | file:NA
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-AC$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 
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-RECORD_TITLE:  MZ:437.262 | RT:82.7 | grpid:705 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
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-XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$CHROMATOGRAPHY: RETENTION_TIME 112.786446
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:452.192 | RT:112.8 | grpid:739 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
-MS$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$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
-MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
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-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.
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-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.
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-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$NUM_PEAK: 43
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-RECORD_TITLE:  MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 
 PK$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$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
-MS$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.
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-
author	tomnl
date	Tue, 04 Jun 2019 10:46:29 -0400
parents	1251fc5c058e
children	a6f519dff5a8