Mercurial > repos > tomnl > mspurity_createmsp

diff test-data/createMSP_output_av_intra.msp @ 1:6d1312ad450c draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author: tomnl
date: Tue, 04 Jun 2019 10:42:27 -0400
parents: df2efceff4cd
children: 5dd61e94d70d
--- a/test-data/createMSP_output_av_intra.msp	Fri May 24 09:06:56 2019 -0400
+++ b/test-data/createMSP_output_av_intra.msp	Tue Jun 04 10:42:27 2019 -0400
@@ -2,16 +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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-112.050888061523	440629.6875	100
-
-RECORD_TITLE:  MZ:112.0508 | RT:67.5 | grpid:12 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 112.050888061523	440629.6875	100
@@ -20,17 +11,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-112.050880432129	565117.25	100
-126.53768157959	2499.31469726562	0.44
-
-RECORD_TITLE:  MZ:112.0508 | RT:67.5 | grpid:12 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
@@ -40,16 +21,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-113.034782409668	13262784	100
-
-RECORD_TITLE:  MZ:113.0354 | RT:83.4 | grpid:14 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
@@ -58,17 +30,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-112.999992370605	67035.0703125	0.84
-113.034805297852	7964904.5	100
-
-RECORD_TITLE:  MZ:113.0354 | RT:83.4 | grpid:14 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.999992370605	67035.0703125	0.84
@@ -78,18 +40,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-116.016784667969	5682.14404296875	3.8
-116.070899963379	149471.265625	100
-116.10725402832	6152.61499023438	4.12
-
-RECORD_TITLE:  MZ:116.0706 | RT:47.7 | grpid:17 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016784667969	5682.14404296875	3.8
@@ -100,18 +51,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-116.016510009766	3662.43212890625	2.21
-116.070892333984	165623.640625	100
-116.107261657715	6898.55065917969	4.17
-
-RECORD_TITLE:  MZ:116.0706 | RT:47.7 | grpid:17 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016510009766	3662.43212890625	2.21
@@ -122,16 +62,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-132.102035522461	273406.25	100
-
-RECORD_TITLE:  MZ:132.1018 | RT:73.5 | grpid:41 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102035522461	273406.25	100
@@ -140,16 +71,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-132.102035522461	402822.6875	100
-
-RECORD_TITLE:  MZ:132.1018 | RT:73.5 | grpid:41 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102035522461	402822.6875	100
@@ -158,27 +80,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-104.860054016113	30638.400390625	0.18
-110.028198242188	67928.296875	0.4
-110.035266876221	733295.444335938	4.35
-110.559509277344	33952.66015625	0.2
-112.050758361816	37811.4998779297	0.22
-119.035530090332	552159.596679688	3.28
-127.993309020996	1960.09631347656	0.01
-128.045852661133	75962.28125	0.45
-136.124038696289	2269.25805664062	0.01
-137.045845031738	16858602.5	100
-138.030548095703	43127.65234375	0.26
-154.112442016602	2006.76232910156	0.01
-
-RECORD_TITLE:  MZ:137.0456 | RT:127 | grpid:47 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.18
@@ -198,24 +100,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-109.06566619873	2550.77392578125	0.04
-110.035278320312	290341.673828125	4.45
-112.050743103027	12029.1610107422	0.18
-119.020355224609	16488.48828125	0.25
-119.035415649414	200743.407226562	3.08
-128.04508972168	18434.0234375	0.28
-137.04581451416	6519742.5	100
-138.029312133789	2125.6455078125	0.03
-159.283874511719	2343.61376953125	0.04
-
-RECORD_TITLE:  MZ:137.0456 | RT:127 | grpid:47 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 109.06566619873	2550.77392578125	0.04
@@ -232,18 +117,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-110.060348510742	36283.7578125	6.69
-110.072189331055	8668.18530273438	1.6
-138.054916381836	542459.3125	100
-
-RECORD_TITLE:  MZ:138.0547 | RT:50.7 | grpid:48 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 110.060348510742	36283.7578125	6.69
@@ -254,17 +128,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-110.060356140137	32966.80859375	8.97
-138.054885864258	367633.15625	100
-
-RECORD_TITLE:  MZ:138.0547 | RT:50.7 | grpid:48 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 110.060356140137	32966.80859375	8.97
@@ -274,22 +138,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-110.035133361816	4197.11962890625	1.03
-111.032066345215	2933.20043945312	0.72
-111.03865814209	19436.671875	4.75
-120.031585693359	3442.69409179688	0.84
-120.038940429688	10890.13671875	2.66
-131.267166137695	2650.74243164062	0.65
-138.049896240234	408864.25	100
-
-RECORD_TITLE:  MZ:138.0487 | RT:127 | grpid:49 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.035133361816	4197.11962890625	1.03
@@ -304,20 +153,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-111.032066345215	4279.24560546875	0.77
-111.038848876953	24677.09765625	4.42
-120.038902282715	18950.03125	3.39
-137.396865844727	3584.59228515625	0.64
-138.05012512207	558628.8125	100
-
-RECORD_TITLE:  MZ:138.0487 | RT:127 | grpid:49 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
@@ -330,19 +166,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-108.959754943848	2408.8056640625	0.09
-114.089195251465	280537.40625	10.59
-140.068115234375	2649786.75	100
-143.032638549805	2735.88037109375	0.1
-
-RECORD_TITLE:  MZ:140.0678 | RT:46.2 | grpid:51 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.959754943848	2408.8056640625	0.09
@@ -354,17 +178,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-114.089164733887	856653.625	10.81
-140.068130493164	7923872	100
-
-RECORD_TITLE:  MZ:140.0678 | RT:46.2 | grpid:51 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
@@ -374,29 +188,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
-100.021820068359	11993.6435546875	1
-101.070411682129	2306.69653320312	0.19
-102.055847167969	2466.92114257812	0.21
-108.055770874023	9930.2236328125	0.83
-118.065433502197	12587.3408203125	1.05
-125.844314575195	2225.98388671875	0.19
-128.070991516113	7382.12426757812	0.62
-130.04956817627	23307.3033447266	1.95
-130.086532592773	3415.60205078125	0.29
-146.028610229492	10309.349609375	0.86
-146.059936523438	9525.1728515625	0.8
-146.117546081543	1193844	100
-147.075866699219	2905.49487304688	0.24
-150.785629272461	2500.5302734375	0.21
-
-RECORD_TITLE:  MZ:146.1174 | RT:46.2 | grpid:62 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.021820068359	11993.6435546875	1
@@ -418,27 +210,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-100.021903991699	25367.83984375	0.29
-108.055786132812	12792.4772949219	0.15
-112.465751647949	20960.951171875	0.24
-114.566963195801	2266.10009765625	0.03
-115.129852294922	2413.13818359375	0.03
-118.06534576416	21870.080078125	0.25
-128.070281982422	32862.80078125	0.37
-130.049789428711	2536.23486328125	0.03
-144.766357421875	23252.271484375	0.27
-146.028137207031	3722.75390625	0.04
-146.059906005859	12109.3056640625	0.14
-146.117530822754	8768827.90625	100
-
-RECORD_TITLE:  MZ:146.1174 | RT:46.2 | grpid:62 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.021903991699	25367.83984375	0.29
@@ -458,31 +230,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-160.075386047363	7738.67065429688	0.23
-
-RECORD_TITLE:  MZ:147.0438 | RT:70.5 | grpid:63 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 101.071262359619	3886.935546875	0.12
@@ -506,34 +254,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
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-152.669158935547	2885.892578125	0.09
-160.076179504395	3540.6630859375	0.11
-
-RECORD_TITLE:  MZ:147.0438 | RT:70.5 | grpid:63 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.071437835693	3147.69982910156	0.1
@@ -560,30 +281,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 15
-PK$PEAK: m/z int. rel.int.
-102.001251220703	418360.65625	27.27
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-
-RECORD_TITLE:  MZ:148.0427 | RT:64.4 | grpid:66 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.001251220703	418360.65625	27.27
@@ -606,27 +304,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-102.00122833252	571447.9375	28.8
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-157.48600769043	2885.98486328125	0.15
-
-RECORD_TITLE:  MZ:148.0427 | RT:64.4 | grpid:66 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
@@ -646,37 +324,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:149.0263 | RT:91.2 | grpid:67 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
@@ -706,37 +354,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:149.0263 | RT:91.2 | grpid:67 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.0166015625	32986.94921875	1.39
@@ -766,32 +384,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:150.0582 | RT:62.9 | grpid:68 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.579109191895	20766.212890625	0.29
@@ -816,33 +409,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 18
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:150.0582 | RT:62.9 | grpid:68 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 102.055393218994	2337654.50390625	28.72
@@ -868,46 +435,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:153.0407 | RT:84.2 | grpid:72 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 100.120269775391	2219.037109375	0.05
@@ -946,27 +474,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:153.0407 | RT:84.2 | grpid:72 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 107.08570098877	6882.98583984375	0.3
@@ -986,22 +494,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:156.0762 | RT:47.7 | grpid:75 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.071613311768	231401.40625	50.67
@@ -1016,21 +509,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
-110.071636199951	235131.21875	47.69
-111.068435668945	76372.7890625	15.49
-111.075004577637	493008.875	100
-121.10139465332	2579.52172851562	0.52
-139.086585998535	11337.1794433594	2.3
-157.080718994141	79274.4609375	16.08
-
-RECORD_TITLE:  MZ:156.0762 | RT:47.7 | grpid:75 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 110.071636199951	235131.21875	47.69
@@ -1044,26 +523,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-102.091850280762	34783.19921875	10.7
-107.244758605957	2121.91967773438	0.65
-110.07160949707	3791.80151367188	1.17
-112.087249755859	158544.46875	48.75
-113.071388244629	4898.7001953125	1.51
-115.08674621582	2881.50634765625	0.89
-116.07105255127	45644.90234375	14.04
-141.065841674805	12014.9599609375	3.69
-158.092422485352	325199.53125	100
-158.153823852539	69871.78125	21.49
-159.077056884766	3031.5615234375	0.93
-
-RECORD_TITLE:  MZ:158.0912 | RT:43.9 | grpid:77 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.091850280762	34783.19921875	10.7
@@ -1082,28 +542,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
-102.091728210449	38012.30078125	14
-110.071365356445	5420.17724609375	2
-112.079177856445	4014.5673828125	1.48
-112.087257385254	113204.078125	41.71
-116.070816040039	34744.171875	12.8
-131.929992675781	2230.50756835938	0.82
-141.065704345703	4895.40673828125	1.8
-154.506774902344	2119.57861328125	0.78
-158.092391967773	271429.09375	100
-158.154037475586	81701.859375	30.1
-158.583435058594	2426.4375	0.89
-159.076904296875	3193.85131835938	1.18
-159.090621948242	2369.67138671875	0.87
-
-RECORD_TITLE:  MZ:158.0912 | RT:43.9 | grpid:77 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
@@ -1124,18 +563,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-113.554153442383	2184.888671875	0.2
-164.930191040039	1087757.25	100
-165.09033203125	2780.28442382812	0.26
-
-RECORD_TITLE:  MZ:164.93 | RT:40.2 | grpid:88 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -1146,17 +574,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-140.266235351562	2726.23486328125	0.26
-164.930282592773	1068471.625	100
-
-RECORD_TITLE:  MZ:164.93 | RT:40.2 | grpid:88 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 140.266235351562	2726.23486328125	0.26
@@ -1166,36 +584,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
-103.047622680664	7486.65576171875	0.25
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-120.808494567871	3175.38256835938	0.11
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-123.044235229492	2986295.25	100
-135.623550415039	2902.09716796875	0.1
-137.049652099609	5130.408203125	0.17
-137.059593200684	62643.9838867188	2.1
-137.0966796875	2327.9169921875	0.08
-147.043991088867	568027.22265625	19.02
-164.070602416992	15849.2646484375	0.53
-165.054588317871	150700.666015625	5.05
-165.091033935547	3725.4970703125	0.12
-
-RECORD_TITLE:  MZ:165.0545 | RT:70.5 | grpid:89 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 103.047622680664	7486.65576171875	0.25
@@ -1224,31 +613,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
-100.539291381836	3935.75927734375	0.04
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-109.065093994141	317792.625	3.11
-118.064872741699	5888.3603515625	0.06
-119.049331665039	4706528.5	46.06
-120.057350158691	6141.52197265625	0.06
-121.064956665039	244430.125	2.39
-123.044151306152	10217871	100
-137.0595703125	230678.90625	2.26
-137.070190429688	8523.322265625	0.08
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-160.074890136719	7089.93896484375	0.07
-164.070022583008	30664.130859375	0.3
-165.054534912109	567130.625	5.55
-
-RECORD_TITLE:  MZ:165.0545 | RT:70.5 | grpid:89 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
@@ -1272,23 +637,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-107.060668945312	13947.8642578125	0.27
-109.076377868652	875055.4375	16.84
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-153.075119018555	9385.91162109375	0.18
-170.092407226562	1208969.5	23.27
-
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 107.060668945312	13947.8642578125	0.27
@@ -1304,23 +653,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-107.060707092285	15373.5869140625	0.26
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-124.087051391602	5920406.5	100
-125.071044921875	102709.859375	1.73
-126.1025390625	21559.130859375	0.36
-152.082084655762	6166.54272460938	0.1
-153.065475463867	16002.173828125	0.27
-170.092330932617	1292886.25	21.84
-
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 107.060707092285	15373.5869140625	0.26
@@ -1336,23 +669,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-105.042701721191	18699.494140625	1.23
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-134.069046020508	18599.423828125	1.22
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-178.058624267578	1521016.25	100
-
-RECORD_TITLE:  MZ:178.0573 | RT:45.4 | grpid:106 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
@@ -1368,23 +685,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-105.042724609375	14917.9775390625	0.99
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-
-RECORD_TITLE:  MZ:178.0573 | RT:45.4 | grpid:106 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042724609375	14917.9775390625	0.99
@@ -1400,27 +701,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-103.054737091064	89136.0625	1.38
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-
-RECORD_TITLE:  MZ:182.081 | RT:70.5 | grpid:114 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.054737091064	89136.0625	1.38
@@ -1440,27 +721,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-103.054626464844	137720.703125	2.02
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-
-RECORD_TITLE:  MZ:182.081 | RT:70.5 | grpid:114 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.054626464844	137720.703125	2.02
@@ -1480,26 +741,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-115.086784362793	8240.8359375	2.82
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-
-RECORD_TITLE:  MZ:189.1238 | RT:49.2 | grpid:127 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
@@ -1518,29 +760,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
-115.08699798584	16498.677734375	14.45
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-130.086517333984	25180.728515625	22.06
-133.097732543945	11934.60546875	10.46
-143.117904663086	10899.03515625	9.55
-144.113189697266	43067.1015625	37.73
-158.092788696289	16470.595703125	14.43
-172.108413696289	12440.703125	10.9
-189.122100830078	29789.7734375	26.1
-189.136917114258	98533.8515625	86.33
-189.159866333008	3757.07299804688	3.29
-207.453216552734	2729.31713867188	2.39
-
-RECORD_TITLE:  MZ:189.1238 | RT:49.2 | grpid:127 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 115.08699798584	16498.677734375	14.45
@@ -1562,26 +782,7 @@
 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_intra' 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
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-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:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -1600,24 +801,7 @@
 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_intra' 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
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-181.562118530273	2402.322265625	3.43
-193.007995605469	2239.99389648438	3.2
-
-RECORD_TITLE:  MZ:192.07 | RT:121.8 | grpid:134 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -1634,18 +818,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-103.315864562988	2078.95581054688	54.54
-158.081451416016	3618.328125	94.92
-194.032531738281	3812.11279296875	100
-
-RECORD_TITLE:  MZ:194.034 | RT:45.4 | grpid:136 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
@@ -1656,20 +829,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-125.504974365234	2372.77172851562	68.39
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-158.080490112305	2836.72119140625	81.76
-194.032562255859	3469.51000976562	100
-
-RECORD_TITLE:  MZ:194.034 | RT:45.4 | grpid:136 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 125.504974365234	2372.77172851562	68.39
@@ -1682,28 +842,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
-117.042617797852	6342.0810546875	0.31
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-200.040573120117	2027070.25	100
-207.421112060547	3210.24487304688	0.16
-
-RECORD_TITLE:  MZ:200.039 | RT:43.9 | grpid:143 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 117.042617797852	6342.0810546875	0.31
@@ -1724,27 +863,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-200.040573120117	2105842.25	100
-
-RECORD_TITLE:  MZ:200.039 | RT:43.9 | grpid:143 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -1764,33 +883,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 18
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:203.139 | RT:72 | grpid:150 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 116.071155548096	20653.5434570312	5.02
@@ -1816,20 +909,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-116.07096862793	14099.0009765625	6.95
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-
-RECORD_TITLE:  MZ:203.139 | RT:72 | grpid:150 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 116.07096862793	14099.0009765625	6.95
@@ -1842,25 +922,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-204.122970581055	616905.6875	100
-
-RECORD_TITLE:  MZ:204.1213 | RT:56.8 | grpid:152 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.039367675781	4378.82373046875	0.71
@@ -1878,39 +940,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 24
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:204.1213 | RT:56.8 | grpid:152 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.024070739746	2549.65844726562	0.05
@@ -1942,34 +972,7 @@
 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_intra' 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:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -1996,29 +999,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
-100.022003173828	18210.814453125	0.48
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-
-RECORD_TITLE:  MZ:214.0624 | RT:55.4 | grpid:172 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -2040,17 +1021,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-159.066215515137	3238.22875976562	37.5
-218.138641357422	8636.0166015625	100
-
-RECORD_TITLE:  MZ:218.1384 | RT:89.6 | grpid:180 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 159.066215515137	3238.22875976562	37.5
@@ -2060,17 +1031,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-129.054916381836	3304.31335449219	22.97
-218.138702392578	14387.341796875	100
-
-RECORD_TITLE:  MZ:218.1384 | RT:89.6 | grpid:180 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 129.054916381836	3304.31335449219	22.97
@@ -2080,32 +1041,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-203.142944335938	95550.71875	4.72
-219.133941650391	199327.734375	9.85
-219.174087524414	297299.6875	14.7
-
-RECORD_TITLE:  MZ:219.1345 | RT:84.2 | grpid:182 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 117.065925598145	4331.37890625	0.21
@@ -2130,32 +1066,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-222.249847412109	3721.74389648438	0.16
-
-RECORD_TITLE:  MZ:219.1345 | RT:84.2 | grpid:182 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
@@ -2180,52 +1091,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 37
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:227.1131 | RT:46.9 | grpid:199 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 37
 PK$PEAK: m/z int. rel.int.
 109.063865661621	3976.69848632812	0.09
@@ -2270,54 +1136,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 39
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:227.1131 | RT:46.9 | grpid:199 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 109.063323974609	4221.65771484375	0.09
@@ -2364,26 +1183,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:229.1544 | RT:110.4 | grpid:205 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 114.055233001709	73183.349609375	6.61
@@ -2402,27 +1202,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:229.1544 | RT:110.4 | grpid:205 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 114.055229187012	60647.390625	5.08
@@ -2442,32 +1222,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:230.1402 | RT:116.8 | grpid:206 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 100.23999786377	2375.47680664062	3.67
@@ -2492,31 +1247,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:230.1402 | RT:116.8 | grpid:206 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	3.91
@@ -2540,22 +1271,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:231.1694 | RT:130.8 | grpid:209 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 111.466903686523	3197.19702148438	13.95
@@ -2570,21 +1286,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:231.1694 | RT:130.8 | grpid:209 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
@@ -2598,25 +1300,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-215.139007568359	48739.20703125	20.95
-233.149719238281	36277.1650390625	15.6
-
-RECORD_TITLE:  MZ:233.1492 | RT:66.7 | grpid:214 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 101.071445465088	51549.6220703125	22.16
@@ -2634,23 +1318,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-120.065738677979	226702.9609375	100
-130.049781799316	45556.30859375	20.1
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-215.139099121094	40721.81640625	17.96
-233.149711608887	37191.212890625	16.41
-
-RECORD_TITLE:  MZ:233.1492 | RT:66.7 | grpid:214 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.055397033691	51696.87890625	22.8
@@ -2666,25 +1334,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-216.667694091797	2451.92456054688	0.72
-
-RECORD_TITLE:  MZ:244.9534 | RT:41 | grpid:234 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 104.992713928223	340494.65625	100
@@ -2702,24 +1352,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-104.992698669434	416298.96875	100
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-204.922622680664	49536.19921875	11.9
-
-RECORD_TITLE:  MZ:244.9534 | RT:41 | grpid:234 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
@@ -2736,23 +1369,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:245.0766 | RT:83.4 | grpid:235 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
@@ -2768,24 +1385,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
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-269.657653808594	5373.13623046875	0.28
-
-RECORD_TITLE:  MZ:245.0766 | RT:83.4 | grpid:235 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 103.039436340332	8101.8408203125	0.42
@@ -2802,54 +1402,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 39
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:246.1449 | RT:56 | grpid:238 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 100.075866699219	14307.3046875	1.48
@@ -2896,55 +1449,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 40
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:246.1449 | RT:56 | grpid:238 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
@@ -2992,19 +1497,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 138.091659545898	13378.8500976562	21.8
@@ -3016,19 +1509,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 155.117858886719	15192.2561035156	20.49
@@ -3040,42 +1521,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:249.0948 | RT:43.9 | grpid:246 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
@@ -3110,39 +1556,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 24
-PK$PEAK: m/z int. rel.int.
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-232.069076538086	151738.125	16.14
-249.095672607422	689680.875	73.34
-
-RECORD_TITLE:  MZ:249.0948 | RT:43.9 | grpid:246 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 102.05534362793	5758.3828125	0.61
@@ -3174,25 +1588,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-107.091743469238	2954.37670898438	3.89
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-200.121810913086	2855.59790039062	3.76
-235.118896484375	4956.2041015625	6.52
-253.152420043945	75993.6953125	100
-
-RECORD_TITLE:  MZ:253.152 | RT:130.8 | grpid:254 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 107.091743469238	2954.37670898438	3.89
@@ -3210,28 +1606,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
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-110.071655273438	38185.00390625	46.14
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-253.152038574219	82753.3125	100
-
-RECORD_TITLE:  MZ:253.152 | RT:130.8 | grpid:254 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
@@ -3252,36 +1627,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
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-260.196762084961	14821.4155273438	3.39
-
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.07137298584	159622.4765625	36.51
@@ -3310,34 +1656,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.071388244629	70008.265625	9.52
@@ -3364,29 +1683,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:263.1945 | RT:74.3 | grpid:278 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 104.229377746582	2670.97973632812	20.32
@@ -3408,27 +1705,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:263.1945 | RT:74.3 | grpid:278 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
@@ -3448,38 +1725,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:265.0719 | RT:46.2 | grpid:282 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
@@ -3510,35 +1756,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:265.0719 | RT:46.2 | grpid:282 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.917533874512	5757.15771484375	7.77
@@ -3566,31 +1784,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:268.9977 | RT:42.4 | grpid:298 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
@@ -3614,34 +1808,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:268.9977 | RT:42.4 | grpid:298 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 104.992706298828	1722148.25	100
@@ -3668,59 +1835,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 44
-PK$PEAK: m/z int. rel.int.
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-XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 44
 PK$PEAK: m/z int. rel.int.
 100.076187133789	11787.0771484375	1.58
@@ -3772,63 +1887,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 48
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-RECORD_TITLE:  MZ:272.1708 | RT:59.1 | grpid:303 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
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-XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 48
 PK$PEAK: m/z int. rel.int.
 100.076290130615	15373.1440429688	2.3
@@ -3884,31 +1943,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
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-RECORD_TITLE:  MZ:274.1757 | RT:93.5 | grpid:306 | file:1
-MS$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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	2.14
@@ -3932,28 +1967,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
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-RECORD_TITLE:  MZ:274.1757 | RT:93.5 | grpid:306 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
-AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
-XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.794586181641	2516.4248046875	1.77
@@ -3974,26 +1988,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-RECORD_TITLE:  MZ:277.1029 | RT:34 | grpid:311 | file:1
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-XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055252075195	19285.34375	57.12
@@ -4012,48 +2007,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 33
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-RECORD_TITLE:  MZ:277.1029 | RT:34 | grpid:311 | file:2
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-XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 101.117088317871	2863.08325195312	2.86
@@ -4094,42 +2048,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -4164,54 +2083,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 116.985786437988	33421.9296875	31
@@ -4258,70 +2130,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
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-
-RECORD_TITLE:  MZ:280.0487 | RT:70.5 | grpid:315 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
@@ -4384,23 +2193,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:281.1525 | RT:75 | grpid:320 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
-AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
-XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 101.264610290527	2750.7802734375	0.33
@@ -4416,25 +2209,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:281.1525 | RT:75 | grpid:320 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
-AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
-XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
@@ -4452,29 +2227,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:285.0838 | RT:83.4 | grpid:329 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.039367675781	34832.5	1.31
@@ -4496,32 +2249,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:285.0838 | RT:83.4 | grpid:329 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.37
@@ -4546,27 +2274,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:287.052 | RT:43.2 | grpid:332 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
-AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
-XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -4586,32 +2294,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:292.1947 | RT:44.8 | grpid:346 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
-AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
-XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -4636,41 +2319,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:294.1544 | RT:92.7 | grpid:350 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
-AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
-XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 100.039722442627	12031.2099609375	2.54
@@ -4704,39 +2353,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 24
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:294.1544 | RT:92.7 | grpid:350 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
-AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
-XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 100.039489746094	6522.14233398438	1.53
@@ -4768,29 +2385,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:295.1284 | RT:76.5 | grpid:353 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
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-XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.055305480957	141662.953125	1.78
@@ -4812,27 +2407,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:295.1284 | RT:76.5 | grpid:353 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
@@ -4852,59 +2427,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 44
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:296.0658 | RT:42.4 | grpid:354 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
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-XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 44
 PK$PEAK: m/z int. rel.int.
 104.107498168945	63030.7290039062	53.86
@@ -4956,51 +2479,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 36
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:296.0658 | RT:42.4 | grpid:354 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
-AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
-XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	0.88
@@ -5044,35 +2523,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:302.1706 | RT:88.9 | grpid:369 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
-AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
-XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 111.092044830322	3689.33081054688	1.1
@@ -5100,35 +2551,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:302.1706 | RT:88.9 | grpid:369 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
-AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
-XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 106.602005004883	2616.6298828125	0.82
@@ -5156,37 +2579,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:303.1651 | RT:61.4 | grpid:373 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
-AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
-XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071479797363	17822.0859375	15.54
@@ -5216,56 +2609,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 41
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:303.1651 | RT:61.4 | grpid:373 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
-AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
-XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
@@ -5314,42 +2658,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:306.1653 | RT:60.6 | grpid:379 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -5384,40 +2693,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:306.1653 | RT:60.6 | grpid:379 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 106.050323486328	74894.4453125	61.29
@@ -5450,24 +2726,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:307.0652 | RT:83.4 | grpid:381 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
@@ -5484,25 +2743,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:307.0652 | RT:83.4 | grpid:381 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 118.766929626465	2792.95947265625	0.22
@@ -5520,54 +2761,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 39
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:310.1362 | RT:64.4 | grpid:390 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	7.27
@@ -5614,35 +2808,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 20
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:310.1362 | RT:64.4 | grpid:390 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 112.037353515625	76872.484375	23.39
@@ -5670,59 +2836,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 44
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:311.1234 | RT:60.6 | grpid:391 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 44
 PK$PEAK: m/z int. rel.int.
 102.055362701416	51459.5166015625	4.37
@@ -5774,59 +2888,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 44
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:311.1234 | RT:60.6 | grpid:391 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
-AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
-XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 44
 PK$PEAK: m/z int. rel.int.
 102.048942565918	4303.8115234375	0.57
@@ -5878,27 +2940,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:313.1745 | RT:70.5 | grpid:397 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 101.695213317871	3385.59912109375	42.51
@@ -5918,26 +2960,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:313.1745 | RT:70.5 | grpid:397 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
@@ -5956,74 +2979,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 59
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:317.1788 | RT:69.2 | grpid:407 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
-AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
-XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -6090,72 +3046,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 57
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:320.1805 | RT:62.9 | grpid:415 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 57
 PK$PEAK: m/z int. rel.int.
 101.07137298584	142424.026367188	20.63
@@ -6220,69 +3111,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 54
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:320.1805 | RT:62.9 | grpid:415 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 54
 PK$PEAK: m/z int. rel.int.
 100.63224029541	2963.869140625	0.38
@@ -6344,19 +3173,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
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-RECORD_TITLE:  MZ:323.0385 | RT:83.4 | grpid:423 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
@@ -6368,31 +3185,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:323.0385 | RT:83.4 | grpid:423 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 106.13370513916	3051.279296875	23.05
@@ -6416,23 +3209,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:326.1474 | RT:97.7 | grpid:429 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -6448,21 +3225,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
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-RECORD_TITLE:  MZ:332.1813 | RT:65.9 | grpid:443 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
-AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
-XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 102.05542755127	26123.17578125	43.2
@@ -6476,19 +3239,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
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-RECORD_TITLE:  MZ:332.1813 | RT:65.9 | grpid:443 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 102.055435180664	27922.4780273438	36.54
@@ -6500,55 +3251,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 40
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:334.1384 | RT:121.6 | grpid:450 | file:1
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-XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	11.94
@@ -6596,45 +3299,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 30
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:334.1384 | RT:121.6 | grpid:450 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.039459228516	3126.5771484375	1.66
@@ -6672,38 +3337,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:335.0717 | RT:37.1 | grpid:451 | file:1
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-XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -6734,51 +3368,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 36
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:347.1919 | RT:78 | grpid:479 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
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-XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 101.071441650391	38855.85546875	15.57
@@ -6822,49 +3412,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 34
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:347.1919 | RT:78 | grpid:479 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
-AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
-XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 101.071472167969	45171.87890625	15.13
@@ -6906,34 +3454,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:352.0633 | RT:112 | grpid:488 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
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-XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 105.000904083252	16339.5595703125	2.95
@@ -6960,36 +3481,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:352.0633 | RT:112 | grpid:488 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
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-XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055809020996	3488.69775390625	0.63
@@ -7018,100 +3510,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:361.1381 | RT:70.6 | grpid:513 | file:2
-MS$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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -7204,37 +3603,7 @@
 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_intra' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:1
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-XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
@@ -7264,38 +3633,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
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-243.133636474609	43720.54296875	20.01
-249.107650756836	5705.5341796875	2.61
-
-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
-XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071533203125	23256.37109375	10.65
@@ -7326,31 +3664,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-216.143112182617	8893.7724609375	3.15
-351.907806396484	7833.08203125	2.78
-362.615264892578	7317.9599609375	2.59
-
-RECORD_TITLE:  MZ:363.1562 | RT:69.7 | grpid:518 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
-AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
-XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
@@ -7374,26 +3688,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-119.049301147461	70843.5703125	21.06
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-353.493469238281	6891.98046875	2.05
-
-RECORD_TITLE:  MZ:363.1562 | RT:69.7 | grpid:518 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
-AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
-XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 119.049301147461	70843.5703125	21.06
@@ -7412,20 +3707,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
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-159.579620361328	2853.40112304688	82.4
-165.934677124023	2729.99926757812	78.84
-
-RECORD_TITLE:  MZ:369.1509 | RT:118.6 | grpid:537 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
-AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
-XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -7438,36 +3720,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
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-229.11856842041	7129.09887695312	8.89
-
-RECORD_TITLE:  MZ:375.1875 | RT:51.4 | grpid:551 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
-AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
-XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071388244629	10320.2995605469	12.87
@@ -7496,36 +3749,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
-PK$PEAK: m/z int. rel.int.
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-244.092918395996	9322.70654296875	22.3
-
-RECORD_TITLE:  MZ:375.1875 | RT:51.4 | grpid:551 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
-AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
-XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071418762207	15644.1923828125	37.42
@@ -7554,32 +3778,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-359.123138427734	5193.3125	9.79
-
-RECORD_TITLE:  MZ:394.1621 | RT:112 | grpid:596 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
-AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
-XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
@@ -7604,32 +3803,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:394.1621 | RT:112 | grpid:596 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
-AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
-XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 125.071266174316	18474.486328125	35.71
@@ -7654,48 +3828,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 33
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:401.0617 | RT:34 | grpid:612 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
-AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
-XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 100.988975524902	47076.8515625	1.12
@@ -7736,49 +3869,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 34
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:401.0617 | RT:34 | grpid:612 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
-AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
-XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.988807678223	40817.30859375	0.95
@@ -7820,23 +3911,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:404.1419 | RT:126.2 | grpid:618 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
-XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 136.051010131836	4214.84375	1.66
@@ -7852,21 +3927,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:404.1419 | RT:126.2 | grpid:618 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
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-XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
@@ -7880,46 +3941,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:407.2046 | RT:72.2 | grpid:625 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -7958,26 +3980,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-
-RECORD_TITLE:  MZ:414.2346 | RT:113.6 | grpid:641 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
-AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
-XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -7996,65 +3999,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 50
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:417.2097 | RT:77.5 | grpid:651 | file:2
-MS$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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -8112,26 +4057,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-RECORD_TITLE:  MZ:422.2455 | RT:77.3 | grpid:661 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
-AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
-XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
@@ -8150,27 +4076,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:422.2455 | RT:77.3 | grpid:661 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
-AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
-XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 120.080558776855	4530.3798828125	17.86
@@ -8190,40 +4096,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
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-XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -8256,58 +4129,7 @@
 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_intra' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:429.1368 | RT:71.2 | grpid:678 | file:1
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-XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 43
 PK$PEAK: m/z int. rel.int.
 100.719017028809	3763.74951171875	0.57
@@ -8358,60 +4180,7 @@
 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_intra' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:429.1368 | RT:71.2 | grpid:678 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 45
 PK$PEAK: m/z int. rel.int.
 100.022125244141	4625.44140625	0.61
@@ -8464,25 +4233,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-114.550689697266	3498.04321289062	3.12
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-436.216918945312	111983.46875	100
-
-RECORD_TITLE:  MZ:436.215 | RT:113.6 | grpid:699 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -8500,25 +4251,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-132.101959228516	26250.365234375	82.02
-147.764419555664	3555.626953125	11.11
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-338.132080078125	19161.25	59.87
-434.605041503906	3691.54809570312	11.53
-437.200073242188	32005.328125	100
-
-RECORD_TITLE:  MZ:437.262 | RT:82.7 | grpid:705 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
@@ -8536,32 +4269,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
-101.581962585449	3264.87109375	10.21
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-241.079345703125	14506.5341796875	45.38
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-338.132141113281	23234.115234375	72.68
-437.202575683594	31969.298828125	100
-
-RECORD_TITLE:  MZ:437.262 | RT:82.7 | grpid:705 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.581962585449	3264.87109375	10.21
@@ -8586,19 +4294,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-173.128677368164	4687.68310546875	10.24
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-
-RECORD_TITLE:  MZ:452.192 | RT:112.8 | grpid:739 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 173.128677368164	4687.68310546875	10.24
@@ -8610,22 +4306,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
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-173.128372192383	19179.625	46.43
-183.460662841797	3233.1337890625	7.83
-452.1904296875	41310.8359375	100
-
-RECORD_TITLE:  MZ:452.192 | RT:112.8 | grpid:739 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
@@ -8640,21 +4321,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-224.089447021484	78458.5234375	4.65
-242.099761962891	1689058.875	100
-
-RECORD_TITLE:  MZ:461.2071 | RT:76.5 | grpid:757 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
@@ -8668,24 +4335,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
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-483.839416503906	4609.6552734375	0.39
-
-RECORD_TITLE:  MZ:461.2071 | RT:76.5 | grpid:757 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 108.938446044922	3487.57153320312	0.29
@@ -8702,48 +4352,7 @@
 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_intra' 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:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -8784,40 +4393,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:476.1907 | RT:81.2 | grpid:787 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.055404663086	20465.25	11.34
@@ -8850,42 +4426,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:476.1907 | RT:81.2 | grpid:787 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055328369141	21638.3720703125	9.68
@@ -8920,21 +4461,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:487.1812 | RT:66.7 | grpid:812 | file:1
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 103.690208435059	5716.66162109375	0.05
@@ -8948,18 +4475,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-112.050857543945	12582074	100
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-
-RECORD_TITLE:  MZ:487.1812 | RT:66.7 | grpid:812 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
@@ -8970,46 +4486,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:494.1968 | RT:49.9 | grpid:830 | file:1
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-XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055335998535	154721.296875	15
@@ -9048,44 +4525,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 29
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:494.1968 | RT:49.9 | grpid:830 | file:2
-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_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -9122,42 +4562,7 @@
 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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
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-RECORD_TITLE:  MZ:498.1693 | RT:81.2 | grpid:840 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
-AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
-XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 110.071174621582	19027.2734375	1.64
@@ -9192,48 +4597,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 33
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:498.1693 | RT:81.2 | grpid:840 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
-AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
-XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 101.778099060059	3795.03295898438	0.41
@@ -9274,23 +4638,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:499.2505 | RT:129.3 | grpid:843 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
-AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
-XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 118.086380004883	7052.74462890625	0.36
@@ -9306,7 +4654,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28
@@ -9314,15 +4662,3 @@
 137.045791625977	1921419.375	100
 231.170379638672	79803.1953125	4.15
 
-RECORD_TITLE:  MZ:499.2505 | RT:129.3 | grpid:843 | file:2
-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_intra' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-110.034912109375	5403.05908203125	0.28
-118.08659362793	4443.796875	0.23
-137.045791625977	1921419.375	100
-231.170379638672	79803.1953125	4.15
-
author	tomnl
date	Tue, 04 Jun 2019 10:42:27 -0400
parents	df2efceff4cd
children	5dd61e94d70d