Mercurial > repos > tomnl > mspurity_createdatabase

diff test-data/createMSP_output_av_inter.msp @ 14:64a315b27e1c draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc
author tomnl
date Wed, 27 Nov 2019 12:38:30 +0000
parents d2b3e81e8f70
children
line wrap: on
line diff
--- a/test-data/createMSP_output_av_inter.msp	Fri Sep 27 09:29:23 2019 -0400
+++ b/test-data/createMSP_output_av_inter.msp	Wed Nov 27 12:38:30 2019 +0000
@@ -2,7 +2,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
@@ -12,7 +12,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.999992370605	67035.0703125	0.63
@@ -22,7 +22,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016647338867	4672.2880859375	2.97
@@ -33,7 +33,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102035522461	338114.46875	100
@@ -42,7 +42,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.26
@@ -67,7 +67,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 110.060352325439	34625.283203125	7.61
@@ -78,7 +78,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.035133361816	4197.11962890625	0.87
@@ -94,7 +94,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.959754943848	2408.8056640625	0.05
@@ -106,7 +106,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 100.021862030029	18680.7416992188	0.38
@@ -133,7 +133,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.071350097656	3517.31768798828	0.11
@@ -165,7 +165,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.001239776611	494904.296875	28.13
@@ -192,7 +192,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 104.016593933105	35712.279296875	1.48
@@ -225,7 +225,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.579109191895	20766.212890625	0.27
@@ -259,7 +259,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.120269775391	2219.037109375	0.07
@@ -299,7 +299,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.071624755859	233266.3125	49.12
@@ -316,7 +316,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 102.091789245605	36397.75	12.2
@@ -340,7 +340,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -352,7 +352,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.06
@@ -386,7 +386,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 107.060688018799	14660.7255859375	0.26
@@ -404,7 +404,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 105.042713165283	16808.7358398438	1.11
@@ -423,7 +423,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.054681777954	113428.3828125	1.71
@@ -443,7 +443,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 115.086891174316	12369.7568359375	8.02
@@ -468,7 +468,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -487,7 +487,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -504,7 +504,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	57.1
@@ -519,7 +519,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -543,7 +543,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 116.071062088013	17376.2722167969	5.66
@@ -569,7 +569,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.024070739746	2549.65844726562	0.09
@@ -603,7 +603,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -630,7 +630,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -652,7 +652,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 129.054916381836	3304.31335449219	28.7
@@ -663,7 +663,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.19
@@ -694,7 +694,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 109.063594818115	4099.17810058594	0.09
@@ -752,7 +752,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 114.05523109436	66915.3701171875	5.81
@@ -772,7 +772,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 100.23999786377	2375.47680664062	3.65
@@ -809,7 +809,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 111.466903686523	3197.19702148438	12.37
@@ -827,7 +827,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 101.071445465088	51549.6220703125	22.45
@@ -845,7 +845,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 104.992706298828	378396.8125	100
@@ -866,7 +866,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.35
@@ -886,7 +886,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 53
 PK$PEAK: m/z int. rel.int.
 100.075996398926	13907.2685546875	1.41
@@ -947,7 +947,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 138.091659545898	13378.8500976562	19.75
@@ -960,7 +960,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.28
@@ -1003,7 +1003,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 107.091743469238	2954.37670898438	3.72
@@ -1029,7 +1029,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071380615234	114815.37109375	23.87
@@ -1060,7 +1060,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	17.27
@@ -1088,7 +1088,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 100.917579650879	5901.88012695312	8.09
@@ -1122,7 +1122,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 104.992702484131	2385384.125	100
@@ -1154,7 +1154,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 100.076238632202	13580.1105957031	1.92
@@ -1221,7 +1221,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	2.16
@@ -1251,7 +1251,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 101.117088317871	2863.08325195312	4.34
@@ -1295,7 +1295,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -1330,7 +1330,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 64
 PK$PEAK: m/z int. rel.int.
 116.98596572876	61798.4921875	36.7
@@ -1402,7 +1402,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 101.264610290527	2750.7802734375	0.33
@@ -1425,7 +1425,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.4
@@ -1454,7 +1454,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -1474,7 +1474,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -1499,7 +1499,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.03960609436	9276.67614746094	2.06
@@ -1534,7 +1534,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.055332183838	142006.7578125	1.76
@@ -1559,7 +1559,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 63
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	1.65
@@ -1630,7 +1630,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 106.602005004883	2616.6298828125	0.8
@@ -1669,7 +1669,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 101.071437835693	18061.404296875	14.64
@@ -1723,7 +1723,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -1770,7 +1770,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 118.766929626465	2792.95947265625	0.21
@@ -1792,7 +1792,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	7.64
@@ -1851,7 +1851,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 62
 PK$PEAK: m/z int. rel.int.
 102.048942565918	4303.8115234375	0.45
@@ -1921,7 +1921,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	35.51
@@ -1948,7 +1948,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -2015,7 +2015,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 78
 PK$PEAK: m/z int. rel.int.
 100.63224029541	2963.869140625	0.4
@@ -2101,7 +2101,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 106.13370513916	3051.279296875	31.77
@@ -2128,7 +2128,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -2144,7 +2144,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055431365967	27022.8269042969	42.2
@@ -2159,7 +2159,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 52
 PK$PEAK: m/z int. rel.int.
 102.039459228516	3126.5771484375	1.3
@@ -2219,7 +2219,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -2250,7 +2250,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 101.07145690918	42013.8671875	15.33
@@ -2298,7 +2298,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055809020996	3488.69775390625	0.63
@@ -2328,7 +2328,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -2421,7 +2421,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 101.071460723877	22447.7890625	9.82
@@ -2457,7 +2457,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.25
@@ -2485,7 +2485,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -2498,7 +2498,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071403503418	12982.2459716797	22.05
@@ -2529,7 +2529,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.5
@@ -2566,7 +2566,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.988891601562	43947.080078125	1.04
@@ -2620,7 +2620,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 136.051010131836	4214.84375	1.59
@@ -2640,7 +2640,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -2679,7 +2679,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -2698,7 +2698,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -2756,7 +2756,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	16.65
@@ -2783,7 +2783,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -2816,7 +2816,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 58
 PK$PEAK: m/z int. rel.int.
 100.022125244141	4625.44140625	0.65
@@ -2882,7 +2882,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -2900,7 +2900,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.581962585449	3264.87109375	10.2
@@ -2929,7 +2929,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	8.69
@@ -2946,7 +2946,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.938446044922	3487.57153320312	0.24
@@ -2964,7 +2964,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -3005,7 +3005,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 102.055366516113	21051.8110351562	10.42
@@ -3048,7 +3048,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 103.690208435059	5716.66162109375	0.05
@@ -3063,7 +3063,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 43
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -3114,7 +3114,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 45
 PK$PEAK: m/z int. rel.int.
 101.778099060059	3795.03295898438	0.42
@@ -3167,7 +3167,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28