diff test-data/createMSP_output_scans_all.msp @ 15:70257c77ea04 draft default tip

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc

--- a/test-data/createMSP_output_scans_all.msp	Fri Sep 27 09:19:17 2019 -0400
+++ b/test-data/createMSP_output_scans_all.msp	Wed Nov 27 12:34:20 2019 +0000
@@ -2,7 +2,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 112.050888061523	440629.6875	100
@@ -11,7 +11,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
@@ -21,7 +21,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
@@ -30,7 +30,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.999992370605	67035.0703125	0.84
@@ -40,7 +40,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 111.010963439941	2912.13012695312	1.32
@@ -57,7 +57,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016784667969	3725.93701171875	3.82
@@ -68,7 +68,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 103.129020690918	4419.71240234375	0.25
@@ -80,7 +80,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016830444336	14364.7841796875	9.61
@@ -91,7 +91,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 107.270111083984	1726.61291503906	1.71
@@ -103,7 +103,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 116.070892333984	1847702.625	100
@@ -112,7 +112,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016609191895	4434.369140625	2.68
@@ -123,7 +123,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 117.877166748047	5004.6640625	1.83
@@ -133,7 +133,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 130.186950683594	121726.4453125	3.06
@@ -143,7 +143,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102142333984	77799.46875	100
@@ -152,7 +152,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 132.101989746094	402822.6875	100
@@ -163,7 +163,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 104.964813232422	111113.6796875	3.34
@@ -173,7 +173,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 115.43724822998	2424.57958984375	3.61
@@ -183,7 +183,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.03524017334	25444.263671875	4.06
@@ -198,7 +198,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.09
@@ -215,7 +215,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 109.06566619873	2550.77392578125	0.31
@@ -230,7 +230,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 110.035171508789	541516.5625	4.44
@@ -244,7 +244,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.06037902832	154849	5.48
@@ -261,7 +261,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 110.060394287109	809952.625	6.12
@@ -274,7 +274,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 104.561706542969	2237.48193359375	0.8
@@ -297,7 +297,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.060348510742	36283.7578125	6.69
@@ -309,7 +309,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.060409545898	151747.359375	6.55
@@ -324,7 +324,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.060356140137	460011.53125	6.05
@@ -336,7 +336,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.060348510742	4069.12109375	5.01
@@ -353,7 +353,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 107.285202026367	2362.6787109375	0.64
@@ -368,7 +368,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.035133361816	4197.11962890625	1.03
@@ -383,7 +383,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
@@ -396,7 +396,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.959754943848	2408.8056640625	0.09
@@ -408,7 +408,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
@@ -418,7 +418,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 101.070411682129	2306.69653320312	0.18
@@ -434,7 +434,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 100.021820068359	11993.6435546875	1.11
@@ -453,7 +453,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 108.055931091309	22471.4453125	0.13
@@ -466,7 +466,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 100.021903991699	25367.83984375	9.16
@@ -483,7 +483,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.071250915527	3223.7529296875	0.09
@@ -502,7 +502,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.071273803711	4550.1181640625	0.14
@@ -523,7 +523,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 101.071350097656	3549.74267578125	0.12
@@ -546,7 +546,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.07152557373	2745.65698242188	0.08
@@ -567,7 +567,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.001251220703	418360.65625	27.27
@@ -590,7 +590,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
@@ -610,7 +610,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
@@ -640,7 +640,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.0166015625	32986.94921875	1.39
@@ -670,7 +670,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 101.579109191895	20766.212890625	0.15
@@ -687,7 +687,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.055458068848	51413.23828125	32.64
@@ -708,7 +708,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055381774902	4631614.5	28.68
@@ -723,7 +723,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.055404663086	43694.5078125	32.97
@@ -746,7 +746,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.01936340332	17292.517578125	0.21
@@ -764,7 +764,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.120269775391	2219.037109375	0.27
@@ -799,7 +799,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 108.019828796387	20524.515625	0.24
@@ -818,7 +818,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 107.049018859863	2999.64233398438	0.2
@@ -846,7 +846,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 107.085655212402	9505.548828125	0.42
@@ -875,7 +875,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.07160949707	359536.25	22.82
@@ -894,7 +894,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071533203125	31565072	100
@@ -910,7 +910,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 110.071617126465	103266.5625	22.61
@@ -930,7 +930,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 105.050170898438	2555.24609375	1.03
@@ -951,7 +951,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.071617126465	361957.15625	21.9
@@ -970,7 +970,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071563720703	33750932	100
@@ -986,7 +986,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 110.071655273438	108305.28125	21.97
@@ -1007,7 +1007,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 107.847686767578	2009.65563964844	0.82
@@ -1031,7 +1031,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.091850280762	34783.19921875	10.7
@@ -1050,7 +1050,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
@@ -1071,7 +1071,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -1082,7 +1082,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 140.266235351562	2726.23486328125	0.26
@@ -1092,7 +1092,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.047622680664	7486.65576171875	0.14
@@ -1115,7 +1115,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.054786682129	27086.0703125	3.95
@@ -1137,7 +1137,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
@@ -1161,7 +1161,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 107.060882568359	13947.8642578125	0.27
@@ -1187,7 +1187,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 107.060668945312	16450.158203125	0.28
@@ -1206,7 +1206,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 105.145324707031	2245.89477539062	0.1
@@ -1229,7 +1229,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 107.060768127441	15373.5869140625	0.24
@@ -1261,7 +1261,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 107.060707092285	18156.0234375	0.31
@@ -1283,7 +1283,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 101.621025085449	2269.9384765625	0.09
@@ -1303,7 +1303,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
@@ -1319,7 +1319,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042724609375	14917.9775390625	0.99
@@ -1335,7 +1335,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.054595947266	103726.984375	1.11
@@ -1357,7 +1357,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.320121765137	9264.521484375	0.14
@@ -1385,7 +1385,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 113.060180664062	9484.7177734375	3.56
@@ -1406,7 +1406,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054618835449	198073.015625	1.2
@@ -1429,7 +1429,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054634094238	77368.390625	1.14
@@ -1452,7 +1452,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 104.10750579834	3364.56030273438	1.07
@@ -1483,7 +1483,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
@@ -1502,7 +1502,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 115.08699798584	16498.677734375	14.45
@@ -1524,7 +1524,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 120.065925598145	23138.59765625	3.5
@@ -1545,7 +1545,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055480957031	2989.11010742188	0.46
@@ -1563,7 +1563,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -1582,7 +1582,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -1599,7 +1599,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
@@ -1610,7 +1610,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 125.504974365234	2372.77172851562	68.39
@@ -1623,7 +1623,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 117.042617797852	6342.0810546875	0.31
@@ -1644,7 +1644,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -1664,7 +1664,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 116.071075439453	28803.224609375	60.28
@@ -1681,7 +1681,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 116.071235656738	12503.8623046875	3.04
@@ -1700,7 +1700,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 116.071044921875	37608.42578125	75.04
@@ -1717,7 +1717,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 110.816787719727	6078.2109375	1.77
@@ -1735,7 +1735,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 103.739540100098	2113.5478515625	3.41
@@ -1752,7 +1752,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 103.039390563965	2626.12426757812	0.95
@@ -1778,7 +1778,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.039367675781	21870.412109375	0.83
@@ -1800,7 +1800,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039352416992	4378.82373046875	0.71
@@ -1819,7 +1819,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039604187012	44728.91015625	0.48
@@ -1838,7 +1838,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.024070739746	2549.65844726562	1.04
@@ -1863,7 +1863,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -1890,7 +1890,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -1912,7 +1912,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 114.196754455566	2545.52612304688	48.44
@@ -1927,7 +1927,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 107.803031921387	3178.51293945312	0.64
@@ -1944,7 +1944,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.753799438477	2581.81909179688	14.41
@@ -1960,7 +1960,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.819732666016	2238.61181640625	20.27
@@ -1980,7 +1980,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 134.753372192383	3845.90234375	0.73
@@ -1995,7 +1995,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 104.22509765625	2301.33154296875	10.31
@@ -2010,7 +2010,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 117.065925598145	4331.37890625	0.21
@@ -2035,7 +2035,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
@@ -2060,7 +2060,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 109.063865661621	3976.69848632812	0.08
@@ -2096,7 +2096,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071594238281	3455085.75	100
@@ -2130,7 +2130,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 109.063323974609	4221.65771484375	0.07
@@ -2166,7 +2166,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071632385254	4015777.25	100
@@ -2200,7 +2200,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 124.07585144043	3996.03637695312	1.8
@@ -2212,7 +2212,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 113.684791564941	2837.75732421875	0.09
@@ -2235,7 +2235,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 112.469497680664	3008.18212890625	0.15
@@ -2257,7 +2257,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.366012573242	2389.92602539062	8.14
@@ -2269,7 +2269,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.449501037598	2561.81323242188	1.06
@@ -2285,7 +2285,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.823776245117	3158.60302734375	0.08
@@ -2306,7 +2306,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 114.055229187012	60647.390625	2.82
@@ -2329,7 +2329,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 226.508209228516	2416.11083984375	10.15
@@ -2339,7 +2339,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 129.741027832031	2646.4072265625	4.45
@@ -2355,7 +2355,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 100.23999786377	2375.47680664062	3.67
@@ -2380,7 +2380,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 121.085006713867	2832.43310546875	4.35
@@ -2395,7 +2395,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	9.14
@@ -2408,7 +2408,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 118.637107849121	2638.11669921875	2.56
@@ -2429,7 +2429,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 111.466903686523	3197.19702148438	13.95
@@ -2444,7 +2444,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
@@ -2458,7 +2458,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055320739746	46058.9453125	28.46
@@ -2477,7 +2477,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	86910.296875	28.65
@@ -2495,7 +2495,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071334838867	100605.4296875	17.83
@@ -2526,7 +2526,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 101.071556091309	2493.814453125	7.69
@@ -2543,7 +2543,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	51696.87890625	30.83
@@ -2560,7 +2560,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	93276.1875	32.65
@@ -2578,7 +2578,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071342468262	97423.7578125	16.65
@@ -2609,7 +2609,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 125.827949523926	2453.33764648438	9.08
@@ -2624,7 +2624,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 104.992713928223	340494.65625	100
@@ -2642,7 +2642,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
@@ -2659,7 +2659,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
@@ -2675,7 +2675,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 103.039436340332	8101.8408203125	0.42
@@ -2692,7 +2692,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 100.075866699219	14307.3046875	1.48
@@ -2739,7 +2739,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
@@ -2787,7 +2787,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071533203125	4915.9921875	2.23
@@ -2825,7 +2825,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 109.101608276367	2677.603515625	10.74
@@ -2848,7 +2848,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 100.039733886719	12922.361328125	3
@@ -2889,7 +2889,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	13477.2587890625	6.38
@@ -2928,7 +2928,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 109.10139465332	3096.30078125	17.6
@@ -2952,7 +2952,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039810180664	16230.130859375	2.51
@@ -2994,7 +2994,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
@@ -3029,7 +3029,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 102.05534362793	5758.3828125	0.61
@@ -3061,7 +3061,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 107.091743469238	2954.37670898438	3.89
@@ -3079,7 +3079,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
@@ -3100,7 +3100,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.07137298584	280288.875	6.67
@@ -3134,7 +3134,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.07137298584	224546.640625	8.01
@@ -3166,7 +3166,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.071243286133	21230.083984375	5.44
@@ -3198,7 +3198,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 101.071380615234	133178.875	17.3
@@ -3244,7 +3244,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.071250915527	18589.9921875	17.74
@@ -3271,7 +3271,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 101.07137298584	186066.078125	17.82
@@ -3313,7 +3313,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 101.07137298584	78079.046875	7.39
@@ -3348,7 +3348,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.071365356445	273174.84375	5.97
@@ -3382,7 +3382,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.075759887695	4655.73388671875	0.33
@@ -3413,7 +3413,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071304321289	23766.716796875	5.74
@@ -3444,7 +3444,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071464538574	61937.484375	13.05
@@ -3477,7 +3477,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071571350098	19042.111328125	15.08
@@ -3506,7 +3506,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 104.229377746582	2670.97973632812	20.32
@@ -3528,7 +3528,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
@@ -3548,7 +3548,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
@@ -3579,7 +3579,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.917533874512	5757.15771484375	7.77
@@ -3607,7 +3607,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
@@ -3631,7 +3631,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 104.992706298828	1722148.25	100
@@ -3658,7 +3658,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.798370361328	2806.00366210938	6.63
@@ -3678,7 +3678,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 110.071556091309	39801.6875	100
@@ -3700,7 +3700,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.07633972168	3624.96484375	0.64
@@ -3740,7 +3740,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076034545898	19949.189453125	2.17
@@ -3782,7 +3782,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438
 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076301574707	12496.2763671875	2.84
@@ -3824,7 +3824,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 100.076278686523	18250.01171875	2.04
@@ -3867,7 +3867,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	1.26
@@ -3881,7 +3881,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.12141418457	2919.10546875	3.48
@@ -3902,7 +3902,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 115.086883544922	4926.205078125	1.98
@@ -3919,7 +3919,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 107.794586181641	2516.4248046875	3.03
@@ -3935,7 +3935,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055252075195	19285.34375	57.12
@@ -3954,7 +3954,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 101.117088317871	2863.08325195312	3.5
@@ -3976,7 +3976,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 102.055404663086	72120.984375	65.76
@@ -4007,7 +4007,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -4042,7 +4042,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 116.985786437988	33421.9296875	31
@@ -4089,7 +4089,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
@@ -4152,7 +4152,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 101.264610290527	2750.7802734375	0.33
@@ -4168,7 +4168,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
@@ -4186,7 +4186,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.039367675781	34832.5	1.31
@@ -4208,7 +4208,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039260864258	28734.193359375	1.33
@@ -4227,7 +4227,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.29
@@ -4249,7 +4249,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -4269,7 +4269,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -4294,7 +4294,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12116.9365234375	2.56
@@ -4336,7 +4336,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 49
 PK$PEAK: m/z int. rel.int.
 100.039855957031	11945.4833984375	2.27
@@ -4393,7 +4393,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.03931427002	4738.89697265625	8.46
@@ -4418,7 +4418,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.071441650391	34816.140625	3.33
@@ -4443,7 +4443,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039581298828	6100.62353515625	1.43
@@ -4485,7 +4485,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.039398193359	6943.6611328125	1.37
@@ -4539,7 +4539,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 112.039344787598	5124.46142578125	7.47
@@ -4567,7 +4567,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 101.071395874023	30196.458984375	3.01
@@ -4591,7 +4591,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.055305480957	141662.953125	1.78
@@ -4613,7 +4613,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
@@ -4633,7 +4633,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 104.107414245605	113404.828125	96.9
@@ -4669,7 +4669,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 104.107582092285	12656.6298828125	16.59
@@ -4694,7 +4694,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	2.76
@@ -4727,7 +4727,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.752471923828	3372.3203125	1.13
@@ -4747,7 +4747,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.092300415039	3345.74462890625	0.99
@@ -4767,7 +4767,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 111.091789245605	4032.9169921875	1.2
@@ -4790,7 +4790,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 111.537490844727	2589.2255859375	0.65
@@ -4809,7 +4809,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 106.602005004883	2616.6298828125	1.08
@@ -4832,7 +4832,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 45
 PK$PEAK: m/z int. rel.int.
 101.071495056152	17276.505859375	15.08
@@ -4885,7 +4885,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 43
 PK$PEAK: m/z int. rel.int.
 101.071464538574	18367.666015625	14.33
@@ -4936,7 +4936,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 110.024101257324	4604.99267578125	1.29
@@ -4964,7 +4964,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.023574829102	11016.3857421875	2.99
@@ -4998,7 +4998,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 110.023948669434	15201.4501953125	6.73
@@ -5025,7 +5025,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
@@ -5074,7 +5074,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078
 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 110.02392578125	14553.478515625	4.57
@@ -5104,7 +5104,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -5139,7 +5139,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 106.050323486328	74894.4453125	61.29
@@ -5172,7 +5172,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
@@ -5189,7 +5189,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 118.766929626465	2792.95947265625	0.22
@@ -5207,7 +5207,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	3.65
@@ -5245,7 +5245,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.155097961426	2676.5810546875	0.85
@@ -5264,7 +5264,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 112.037353515625	76872.484375	23.39
@@ -5292,7 +5292,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055458068848	76959.8515625	11.06
@@ -5322,7 +5322,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 102.055267333984	25959.181640625	1.56
@@ -5362,7 +5362,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 102.048942565918	4303.8115234375	0.76
@@ -5396,7 +5396,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 102.055397033691	19171.626953125	2.03
@@ -5432,7 +5432,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 101.695213317871	3385.59912109375	42.51
@@ -5452,7 +5452,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
@@ -5471,7 +5471,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -5517,7 +5517,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 111.924682617188	2987.87060546875	3.08
@@ -5556,7 +5556,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071365356445	281855.375	20.7
@@ -5594,7 +5594,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 101.071380615234	2992.677734375	1.5
@@ -5636,7 +5636,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 101.071395874023	307345.34375	20
@@ -5676,7 +5676,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 100.63224029541	2963.869140625	1.38
@@ -5714,7 +5714,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
@@ -5726,7 +5726,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 128.50553894043	3386.35693359375	25.58
@@ -5741,7 +5741,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 106.13370513916	3051.279296875	57.74
@@ -5758,7 +5758,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -5774,7 +5774,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 100.559684753418	3718.64868164062	2.77
@@ -5800,7 +5800,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.05541229248	52506.98828125	44.84
@@ -5823,7 +5823,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055519104004	6797.51953125	6.65
@@ -5852,7 +5852,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 124.921501159668	2787.30419921875	82.57
@@ -5865,7 +5865,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055389404297	43917.640625	27.43
@@ -5894,7 +5894,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055480957031	11927.3154296875	9.12
@@ -5929,7 +5929,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 107.337799072266	3200.95288085938	100
@@ -5943,7 +5943,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	6.12
@@ -5981,7 +5981,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 105.638916015625	2670.29809570312	18.95
@@ -6002,7 +6002,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.039459228516	3126.5771484375	0.87
@@ -6035,7 +6035,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 130.064987182617	3957.09008789062	23.93
@@ -6053,7 +6053,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -6084,7 +6084,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	36722.35546875	38.71
@@ -6133,7 +6133,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 101.071617126465	5398.6298828125	0.58
@@ -6173,7 +6173,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 101.071342468262	67131.6328125	17.67
@@ -6240,7 +6240,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 37
 PK$PEAK: m/z int. rel.int.
 101.071487426758	40989.35546875	34.36
@@ -6285,7 +6285,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071472167969	45171.87890625	33.5
@@ -6334,7 +6334,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 118.086494445801	7576.1259765625	0.8
@@ -6364,7 +6364,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071464538574	86710.421875	15.64
@@ -6423,7 +6423,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.07154083252	23334.921875	33.47
@@ -6457,7 +6457,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 120.081108093262	19078.498046875	10.28
@@ -6480,7 +6480,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 102.055229187012	4722.8076171875	0.84
@@ -6523,7 +6523,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 105.001022338867	16878.21875	3.05
@@ -6556,7 +6556,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 102.055809020996	3488.69775390625	2.01
@@ -6584,7 +6584,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055686950684	3123.27661132812	0.57
@@ -6623,7 +6623,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 102.055854797363	3649.76806640625	0.58
@@ -6667,7 +6667,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -6760,7 +6760,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
@@ -6790,7 +6790,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071533203125	23256.37109375	10.65
@@ -6821,7 +6821,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
@@ -6845,7 +6845,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 119.049301147461	70843.5703125	21.06
@@ -6864,7 +6864,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -6877,7 +6877,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 100.076095581055	4223.64794921875	4.36
@@ -6935,7 +6935,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 101.071304321289	13405.0166015625	28.5
@@ -6971,7 +6971,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 101.071662902832	7235.58251953125	8.78
@@ -7006,7 +7006,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.0712890625	5265.71240234375	6.76
@@ -7043,7 +7043,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 100.076263427734	7546.1962890625	5.66
@@ -7087,7 +7087,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071601867676	12710.5751953125	19.58
@@ -7118,7 +7118,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071319580078	16489.58203125	29.07
@@ -7147,7 +7147,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.055549621582	13487.74609375	44.88
@@ -7180,7 +7180,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
@@ -7205,7 +7205,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 125.071266174316	18474.486328125	35.71
@@ -7230,7 +7230,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 116.995132446289	136892.984375	1.66
@@ -7259,7 +7259,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 100.988975524902	47076.8515625	31.69
@@ -7284,7 +7284,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 116.995010375977	152569.53125	1.82
@@ -7315,7 +7315,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 100.988807678223	40817.30859375	25.9
@@ -7338,7 +7338,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 136.051010131836	4214.84375	1.66
@@ -7354,7 +7354,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
@@ -7368,7 +7368,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -7407,7 +7407,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -7426,7 +7426,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -7484,7 +7484,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
@@ -7503,7 +7503,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 120.080558776855	4530.3798828125	17.86
@@ -7523,7 +7523,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -7556,7 +7556,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.719017028809	3763.74951171875	0.58
@@ -7598,7 +7598,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 109.076507568359	22044.865234375	3.31
@@ -7639,7 +7639,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.022125244141	4625.44140625	0.64
@@ -7679,7 +7679,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 107.576271057129	4735.4990234375	0.59
@@ -7725,7 +7725,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -7743,7 +7743,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
@@ -7761,7 +7761,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.581962585449	3264.87109375	10.21
@@ -7786,7 +7786,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 173.128677368164	4687.68310546875	10.24
@@ -7798,7 +7798,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
@@ -7813,7 +7813,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
@@ -7827,7 +7827,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 108.938446044922	3487.57153320312	0.29
@@ -7844,7 +7844,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -7885,7 +7885,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.055404663086	20465.25	11.34
@@ -7918,7 +7918,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	20673.876953125	11.67
@@ -7948,7 +7948,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	22602.8671875	8.37
@@ -7978,7 +7978,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 103.690208435059	5716.66162109375	0.05
@@ -7992,7 +7992,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
@@ -8003,7 +8003,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055335998535	154721.296875	15
@@ -8042,7 +8042,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -8079,7 +8079,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 110.071174621582	19027.2734375	1.64
@@ -8114,7 +8114,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 106.049766540527	6611.89404296875	0.52
@@ -8143,7 +8143,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.778099060059	3795.03295898438	25.33
@@ -8164,7 +8164,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 118.086380004883	7052.74462890625	0.36
@@ -8180,7 +8180,7 @@
 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 'all' msPurity version:1.11.3 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28