Mercurial > repos > tomnl > mspurity_createdatabase

diff test-data/createMSP_output_max.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_max.msp	Fri Sep 27 09:29:23 2019 -0400
+++ b/test-data/createMSP_output_max.msp	Wed Nov 27 12:38:30 2019 +0000
@@ -2,7 +2,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
@@ -12,7 +12,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
@@ -21,7 +21,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 116.070892333984	1847702.625	100
@@ -30,7 +30,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 130.186950683594	121726.4453125	3.06
@@ -40,7 +40,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.09
@@ -57,7 +57,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.060409545898	151747.359375	6.55
@@ -72,7 +72,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
@@ -85,7 +85,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
@@ -95,7 +95,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 108.055931091309	22471.4453125	0.13
@@ -108,7 +108,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.071250915527	3223.7529296875	0.09
@@ -127,7 +127,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
@@ -147,7 +147,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
@@ -177,7 +177,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055381774902	4631614.5	28.68
@@ -192,7 +192,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.01936340332	17292.517578125	0.21
@@ -210,7 +210,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071563720703	33750932	100
@@ -226,7 +226,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
@@ -247,7 +247,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -258,7 +258,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
@@ -282,7 +282,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 107.060668945312	16450.158203125	0.28
@@ -301,7 +301,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
@@ -317,7 +317,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054618835449	198073.015625	1.2
@@ -340,7 +340,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
@@ -359,7 +359,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -378,7 +378,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -395,7 +395,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
@@ -406,7 +406,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -426,7 +426,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 110.816787719727	6078.2109375	1.77
@@ -444,7 +444,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039604187012	44728.91015625	0.48
@@ -463,7 +463,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -490,7 +490,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -512,7 +512,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 134.753372192383	3845.90234375	0.73
@@ -527,7 +527,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
@@ -552,7 +552,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071632385254	4015777.25	100
@@ -586,7 +586,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.823776245117	3158.60302734375	0.08
@@ -607,7 +607,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	9.14
@@ -620,7 +620,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
@@ -634,7 +634,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	86910.296875	28.65
@@ -652,7 +652,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
@@ -669,7 +669,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
@@ -685,7 +685,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
@@ -733,7 +733,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	13477.2587890625	6.38
@@ -772,7 +772,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
@@ -807,7 +807,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
@@ -828,7 +828,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.071365356445	273174.84375	5.97
@@ -862,7 +862,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
@@ -882,7 +882,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
@@ -913,7 +913,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
@@ -937,7 +937,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.798370361328	2806.00366210938	6.63
@@ -957,7 +957,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076034545898	19949.189453125	2.17
@@ -999,7 +999,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	1.26
@@ -1013,7 +1013,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 102.055404663086	72120.984375	65.76
@@ -1044,7 +1044,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -1079,7 +1079,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
@@ -1142,7 +1142,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
@@ -1160,7 +1160,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.29
@@ -1182,7 +1182,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -1202,7 +1202,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -1227,7 +1227,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.039398193359	6943.6611328125	1.37
@@ -1281,7 +1281,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
@@ -1301,7 +1301,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	2.76
@@ -1334,7 +1334,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 111.537490844727	2589.2255859375	0.65
@@ -1353,7 +1353,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
@@ -1402,7 +1402,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -1437,7 +1437,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
@@ -1454,7 +1454,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	3.65
@@ -1492,7 +1492,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 102.055267333984	25959.181640625	1.56
@@ -1532,7 +1532,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
@@ -1551,7 +1551,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -1597,7 +1597,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071365356445	281855.375	20.7
@@ -1635,7 +1635,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
@@ -1647,7 +1647,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -1663,7 +1663,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055389404297	43917.640625	27.43
@@ -1692,7 +1692,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	6.12
@@ -1730,7 +1730,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -1761,7 +1761,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071464538574	86710.421875	15.64
@@ -1820,7 +1820,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 102.055854797363	3649.76806640625	0.58
@@ -1864,7 +1864,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -1957,7 +1957,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
@@ -1987,7 +1987,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
@@ -2011,7 +2011,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -2024,7 +2024,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 100.076095581055	4223.64794921875	4.36
@@ -2082,7 +2082,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
@@ -2107,7 +2107,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 116.995132446289	136892.984375	1.66
@@ -2136,7 +2136,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
@@ -2150,7 +2150,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -2189,7 +2189,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -2208,7 +2208,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -2266,7 +2266,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
@@ -2285,7 +2285,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -2318,7 +2318,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 107.576271057129	4735.4990234375	0.59
@@ -2364,7 +2364,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -2382,7 +2382,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
@@ -2400,7 +2400,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
@@ -2415,7 +2415,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
@@ -2429,7 +2429,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -2470,7 +2470,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	22602.8671875	8.37
@@ -2500,7 +2500,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
@@ -2511,7 +2511,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -2548,7 +2548,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 106.049766540527	6611.89404296875	0.52
@@ -2577,7 +2577,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28