diff test-data/createMSP_output_max.msp @ 1:6ed8168e4736 draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1

--- a/test-data/createMSP_output_max.msp	Fri May 24 08:59:45 2019 -0400
+++ b/test-data/createMSP_output_max.msp	Tue Jun 04 10:36:31 2019 -0400
@@ -2,17 +2,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-112.050880432129	565117.25	100
-126.53768157959	2499.31469726562	0.44
-
-RECORD_TITLE:  MZ:112.0507 | RT:67.6 | grpid:12 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
-XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
@@ -22,16 +12,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-113.034782409668	13262784	100
-
-RECORD_TITLE:  MZ:113.0347 | RT:83.4 | grpid:14 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
@@ -40,16 +21,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 1
-PK$PEAK: m/z int. rel.int.
-116.070892333984	1847702.625	100
-
-RECORD_TITLE:  MZ:116.0708 | RT:47.8 | grpid:17 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
-AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
-XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 116.070892333984	1847702.625	100
@@ -58,17 +30,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-130.186950683594	121726.4453125	3.06
-132.102035522461	3973065.5	100
-
-RECORD_TITLE:  MZ:132.1019 | RT:73.5 | grpid:41 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
-AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
-XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 130.186950683594	121726.4453125	3.06
@@ -78,24 +40,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
-104.860054016113	30638.400390625	0.09
-110.028198242188	67928.296875	0.21
-110.035293579102	1441146.625	4.36
-110.559509277344	33952.66015625	0.1
-112.050506591797	73567.3125	0.22
-119.035423278809	1085099.625	3.28
-128.045852661133	75962.28125	0.23
-137.045822143555	33090892	100
-138.030548095703	43127.65234375	0.13
-
-RECORD_TITLE:  MZ:137.0456 | RT:127 | grpid:47 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
-XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.09
@@ -112,22 +57,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-110.060409545898	151747.359375	6.55
-110.071807861328	12626.90234375	0.54
-128.93376159668	2266.6416015625	0.1
-136.491333007812	2493.95458984375	0.11
-138.054901123047	2317689.75	100
-154.049453735352	5643.62890625	0.24
-159.010818481445	2415.3876953125	0.1
-
-RECORD_TITLE:  MZ:138.0548 | RT:50.8 | grpid:48 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
-AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
-XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.060409545898	151747.359375	6.55
@@ -142,20 +72,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-111.032066345215	4279.24560546875	0.77
-111.038848876953	24677.09765625	4.42
-120.038902282715	18950.03125	3.39
-137.396865844727	3584.59228515625	0.64
-138.05012512207	558628.8125	100
-
-RECORD_TITLE:  MZ:138.0488 | RT:126.4 | grpid:49 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
-AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
-XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
@@ -168,17 +85,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 2
-PK$PEAK: m/z int. rel.int.
-114.089164733887	856653.625	10.81
-140.068130493164	7923872	100
-
-RECORD_TITLE:  MZ:140.0681 | RT:46.3 | grpid:51 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
-XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
@@ -188,20 +95,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
-108.055931091309	22471.4453125	0.13
-112.465751647949	20960.951171875	0.12
-128.070281982422	32862.80078125	0.19
-144.766357421875	23252.271484375	0.13
-146.117492675781	17260586	100
-
-RECORD_TITLE:  MZ:146.1174 | RT:46.3 | grpid:62 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
-XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 108.055931091309	22471.4453125	0.13
@@ -214,26 +108,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-101.071250915527	3223.7529296875	0.09
-102.047164916992	3041.80541992188	0.09
-102.05525970459	4850.5537109375	0.14
-103.054618835449	224978.265625	6.62
-119.049324035645	3398717.25	100
-123.77320098877	3188.40380859375	0.09
-130.050064086914	63000.25	1.85
-130.086273193359	109294.3984375	3.22
-147.043960571289	952724	28.03
-147.112701416016	13311.6767578125	0.39
-160.07568359375	11708.4287109375	0.34
-
-RECORD_TITLE:  MZ:147.0438 | RT:70.5 | grpid:63 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
-XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.071250915527	3223.7529296875	0.09
@@ -252,27 +127,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
-102.00122833252	571447.9375	28.8
-102.037757873535	37633.34765625	1.9
-102.055305480957	19940.044921875	1.01
-120.011611938477	1984001.875	100
-130.050033569336	15060.462890625	0.76
-130.086196899414	5560.50439453125	0.28
-131.053466796875	4939.97802734375	0.25
-131.089218139648	4804.13818359375	0.24
-133.019287109375	34545.609375	1.74
-134.027465820312	5199.03125	0.26
-148.042617797852	1724357.375	86.91
-157.48600769043	2885.98486328125	0.15
-
-RECORD_TITLE:  MZ:148.0426 | RT:64.6 | grpid:66 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
-AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
-XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
@@ -292,37 +147,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
-PK$PEAK: m/z int. rel.int.
-104.016586303711	38437.609375	1.57
-109.031661987305	21351.47265625	0.87
-111.011131286621	2452703.75	100
-112.343109130859	2894.3193359375	0.12
-113.015518188477	4849.234375	0.2
-115.005714416504	3792.97241210938	0.15
-116.98600769043	54908.22265625	2.24
-120.011344909668	270582.1875	11.03
-121.015243530273	3457.28002929688	0.14
-121.028663635254	77434.7109375	3.16
-121.038375854492	5408.986328125	0.22
-125.026588439941	18016.30859375	0.73
-129.021530151367	75003.7578125	3.06
-131.049423217773	11337.5048828125	0.46
-132.047546386719	5366.337890625	0.22
-134.02685546875	160140.59375	6.53
-134.996459960938	50629.9765625	2.06
-140.00178527832	6121.4052734375	0.25
-149.026306152344	1669850.25	68.08
-152.037475585938	25918.962890625	1.06
-153.007186889648	12562.2216796875	0.51
-158.012786865234	17251.59375	0.7
-
-RECORD_TITLE:  MZ:149.0263 | RT:91.2 | grpid:67 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
-AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
-XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
@@ -352,22 +177,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
-PK$PEAK: m/z int. rel.int.
-102.055381774902	4631614.5	28.68
-104.053237915039	16147574	100
-105.000915527344	196574.15625	1.22
-105.03719329834	273244.0625	1.69
-133.031829833984	10814390	66.97
-137.41633605957	30549.828125	0.19
-150.058288574219	1973325.5	12.22
-
-RECORD_TITLE:  MZ:150.0581 | RT:63.1 | grpid:68 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
-AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
-XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055381774902	4631614.5	28.68
@@ -382,25 +192,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
-108.01936340332	17292.517578125	0.21
-110.035232543945	2303313	28.45
-121.812217712402	11519.919921875	0.14
-128.04557800293	428744.46875	5.29
-135.030151367188	79630.6875	0.98
-135.805206298828	11823.5634765625	0.15
-136.01416015625	3711513	45.84
-153.040679931641	8097173.5	100
-154.024642944336	3409293.75	42.1
-168.04069519043	26535.353515625	0.33
-
-RECORD_TITLE:  MZ:153.0405 | RT:84.2 | grpid:72 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
-AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
-XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.01936340332	17292.517578125	0.21
@@ -418,23 +210,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
-110.071563720703	33750932	100
-111.055366516113	157039.265625	0.47
-112.052490234375	30169.251953125	0.09
-130.063003540039	383175.625	1.14
-138.065872192383	63303.015625	0.19
-139.049819946289	71545.4921875	0.21
-156.042083740234	2323007.5	6.88
-156.076721191406	4835160	14.33
-
-RECORD_TITLE:  MZ:156.0767 | RT:48.6 | grpid:75 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
-AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
-XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071563720703	33750932	100
@@ -450,28 +226,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
-102.091728210449	38012.30078125	14
-110.071365356445	5420.17724609375	2
-112.079177856445	4014.5673828125	1.48
-112.087257385254	113204.078125	41.71
-116.070816040039	34744.171875	12.8
-131.929992675781	2230.50756835938	0.82
-141.065704345703	4895.40673828125	1.8
-154.506774902344	2119.57861328125	0.78
-158.092391967773	271429.09375	100
-158.154037475586	81701.859375	30.1
-158.583435058594	2426.4375	0.89
-159.076904296875	3193.85131835938	1.18
-159.090621948242	2369.67138671875	0.87
-
-RECORD_TITLE:  MZ:158.0924 | RT:44.1 | grpid:77 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
-AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
-XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
@@ -492,18 +247,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
-113.554153442383	2184.888671875	0.2
-164.930191040039	1087757.25	100
-165.09033203125	2780.28442382812	0.26
-
-RECORD_TITLE:  MZ:164.9301 | RT:40.2 | grpid:88 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
-AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
-XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
@@ -514,31 +258,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-119.049331665039	4706528.5	46.06
-120.057350158691	6141.52197265625	0.06
-121.064956665039	244430.125	2.39
-123.044151306152	10217871	100
-137.0595703125	230678.90625	2.26
-137.070190429688	8523.322265625	0.08
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-164.070022583008	30664.130859375	0.3
-165.054534912109	567130.625	5.55
-
-RECORD_TITLE:  MZ:165.0545 | RT:70.6 | grpid:89 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
-XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
@@ -562,26 +282,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
-107.060668945312	16450.158203125	0.28
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-153.075302124023	6579.4365234375	0.11
-170.092330932617	1301886.75	21.86
-
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
-AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
-XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 107.060668945312	16450.158203125	0.28
@@ -600,23 +301,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:178.0585 | RT:45.4 | grpid:106 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
-AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
-XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
@@ -632,30 +317,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 15
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:182.081 | RT:70.6 | grpid:114 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
-AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
-XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054618835449	198073.015625	1.2
@@ -678,26 +340,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:189.1232 | RT:49.2 | grpid:127 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
-AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
-XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
@@ -716,26 +359,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:191.0402 | RT:41.7 | grpid:131 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
-AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
-XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -754,24 +378,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:192.0687 | RT:121.8 | grpid:134 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
-AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
-XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -788,18 +395,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
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-194.032531738281	3812.11279296875	100
-
-RECORD_TITLE:  MZ:194.0325 | RT:45.4 | grpid:136 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
-AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
-XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
@@ -810,27 +406,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:200.0405 | RT:44.1 | grpid:143 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
-AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
-XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -850,25 +426,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:203.1388 | RT:72.2 | grpid:150 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
-AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
-XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 110.816787719727	6078.2109375	1.77
@@ -886,26 +444,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:204.1228 | RT:56.9 | grpid:152 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
-AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
-XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039604187012	44728.91015625	0.48
@@ -924,34 +463,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 19
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:207.0141 | RT:41.8 | grpid:158 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
-AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
-XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -978,29 +490,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 14
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:214.0642 | RT:55.4 | grpid:172 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
-AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
-XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -1022,22 +512,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
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-
-RECORD_TITLE:  MZ:218.1385 | RT:89.8 | grpid:180 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
-AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
-XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 134.753372192383	3845.90234375	0.73
@@ -1052,32 +527,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
-PK$PEAK: m/z int. rel.int.
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-222.249847412109	3721.74389648438	0.16
-
-RECORD_TITLE:  MZ:219.1337 | RT:83.6 | grpid:182 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
-XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
@@ -1102,41 +552,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:227.1135 | RT:47.1 | grpid:199 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
-AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
-XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071632385254	4015777.25	100
@@ -1170,28 +586,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:229.1544 | RT:110.6 | grpid:205 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
-AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
-XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.823776245117	3158.60302734375	0.08
@@ -1212,20 +607,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:230.1384 | RT:117 | grpid:206 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
-AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
-XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	9.14
@@ -1238,21 +620,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:231.1699 | RT:131.1 | grpid:209 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
-AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
-XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
@@ -1266,25 +634,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:233.1492 | RT:66.7 | grpid:214 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
-AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
-XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	86910.296875	28.65
@@ -1302,24 +652,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:244.9538 | RT:41.1 | grpid:234 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
-AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
-XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
@@ -1336,23 +669,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:245.0764 | RT:83.4 | grpid:235 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
@@ -1368,55 +685,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 40
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:246.1446 | RT:56.2 | grpid:238 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
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-XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
@@ -1464,46 +733,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:247.1286 | RT:63.1 | grpid:241 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
-AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
-XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	13477.2587890625	6.38
@@ -1542,42 +772,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:249.0956 | RT:43.9 | grpid:246 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
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-XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
@@ -1612,28 +807,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 13
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:253.1517 | RT:131.1 | grpid:254 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
-AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
-XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
@@ -1654,41 +828,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 26
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-
-RECORD_TITLE:  MZ:260.1601 | RT:64.6 | grpid:268 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
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-XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.071365356445	273174.84375	5.97
@@ -1722,27 +862,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:263.1961 | RT:74.5 | grpid:278 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
-AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
-XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
@@ -1762,38 +882,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
-PK$PEAK: m/z int. rel.int.
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-
-RECORD_TITLE:  MZ:265.0696 | RT:46.2 | grpid:282 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
-AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
-XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
@@ -1824,31 +913,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 16
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:268.9983 | RT:42.4 | grpid:298 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
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-XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
@@ -1872,27 +937,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 12
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:271.0771 | RT:43.2 | grpid:301 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
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-XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.798370361328	2806.00366210938	6.63
@@ -1912,49 +957,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 34
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-RECORD_TITLE:  MZ:272.1712 | RT:59.1 | grpid:303 | file:1
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-XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076034545898	19949.189453125	2.17
@@ -1996,21 +999,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
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-RECORD_TITLE:  MZ:274.1756 | RT:93.5 | grpid:306 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
-AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
-XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	1.26
@@ -2024,38 +1013,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 23
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-RECORD_TITLE:  MZ:277.1027 | RT:35 | grpid:311 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
-AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
-XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 102.055404663086	72120.984375	65.76
@@ -2086,42 +1044,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:279.1005 | RT:63.7 | grpid:313 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
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-XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -2156,70 +1079,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 55
-PK$PEAK: m/z int. rel.int.
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
@@ -2282,25 +1142,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
 XCMS groupid (grpid): 320
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-RECORD_TITLE:  MZ:281.1525 | RT:75.2 | grpid:320 | file:2
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
@@ -2318,29 +1160,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
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-XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.29
@@ -2362,27 +1182,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
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-XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -2402,32 +1202,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -2452,61 +1227,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.039398193359	6943.6611328125	1.37
@@ -2560,27 +1281,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
 XCMS groupid (grpid): 353
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-RECORD_TITLE:  MZ:295.1283 | RT:76.7 | grpid:353 | file:2
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-XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
@@ -2600,40 +1301,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
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-RECORD_TITLE:  MZ:296.0658 | RT:43.3 | grpid:354 | file:2
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	2.76
@@ -2666,26 +1334,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
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-RECORD_TITLE:  MZ:302.1706 | RT:89.1 | grpid:369 | file:2
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-XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 111.537490844727	2589.2255859375	0.65
@@ -2704,56 +1353,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-RECORD_TITLE:  MZ:303.1659 | RT:61.5 | grpid:373 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
@@ -2802,42 +1402,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 27
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-RECORD_TITLE:  MZ:306.1654 | RT:60.6 | grpid:379 | file:1
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-XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -2872,24 +1437,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 9
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-RECORD_TITLE:  MZ:307.0644 | RT:83.4 | grpid:381 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
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-XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
@@ -2906,45 +1454,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 30
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-MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
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-XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	3.65
@@ -2982,47 +1492,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 32
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-MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
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-XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 102.055267333984	25959.181640625	1.56
@@ -3062,26 +1532,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
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-XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
@@ -3100,53 +1551,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 38
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-RECORD_TITLE:  MZ:317.1815 | RT:69.2 | grpid:407 | file:2
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -3192,45 +1597,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 30
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-RECORD_TITLE:  MZ:320.1811 | RT:62.9 | grpid:415 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
-AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
-XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071365356445	281855.375	20.7
@@ -3268,19 +1635,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
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-RECORD_TITLE:  MZ:323.0384 | RT:83.4 | grpid:423 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
-AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
-XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
@@ -3292,23 +1647,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 8
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-RECORD_TITLE:  MZ:326.1472 | RT:97.7 | grpid:429 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
-AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
-XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -3324,36 +1663,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055389404297	43917.640625	27.43
@@ -3382,45 +1692,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	6.12
@@ -3458,38 +1730,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -3520,66 +1761,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
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@@ -3638,51 +1820,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
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-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
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 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
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-RECORD_TITLE:  MZ:361.1388 | RT:70.6 | grpid:513 | file:2
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-XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -3912,37 +1957,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
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-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:1
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-XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
@@ -3972,31 +1987,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
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-
-RECORD_TITLE:  MZ:363.1544 | RT:69.7 | grpid:518 | file:1
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-XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
@@ -4020,20 +2011,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 5
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-
-RECORD_TITLE:  MZ:369.1532 | RT:118.6 | grpid:537 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
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-XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -4046,65 +2024,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 50
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-RECORD_TITLE:  MZ:375.187 | RT:51.4 | grpid:551 | file:1
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-XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 100.076095581055	4223.64794921875	4.36
@@ -4162,32 +2082,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 17
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-RECORD_TITLE:  MZ:394.1604 | RT:112 | grpid:596 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
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-XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
@@ -4212,36 +2107,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
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-RECORD_TITLE:  MZ:401.0603 | RT:34 | grpid:612 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
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-XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 116.995132446289	136892.984375	1.66
@@ -4270,21 +2136,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
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-RECORD_TITLE:  MZ:404.1418 | RT:126.4 | grpid:618 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
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-XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
@@ -4298,46 +2150,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 31
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-RECORD_TITLE:  MZ:407.2017 | RT:72.2 | grpid:625 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
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-XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -4376,26 +2189,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-RECORD_TITLE:  MZ:414.2344 | RT:113.6 | grpid:641 | file:1
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-XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -4414,65 +2208,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 50
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-RECORD_TITLE:  MZ:417.2086 | RT:77.5 | grpid:651 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
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-XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -4530,26 +2266,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 11
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-RECORD_TITLE:  MZ:422.249 | RT:77.3 | grpid:661 | file:1
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-XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
@@ -4568,40 +2285,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 25
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-RECORD_TITLE:  MZ:423.1868 | RT:84.2 | grpid:664 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
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-XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -4634,53 +2318,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 38
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-RECORD_TITLE:  MZ:429.1367 | RT:71.4 | grpid:678 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
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-XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 107.576271057129	4735.4990234375	0.59
@@ -4726,25 +2364,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:436.2162 | RT:113.6 | grpid:699 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
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-XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -4762,25 +2382,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 10
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-RECORD_TITLE:  MZ:437.26 | RT:82.7 | grpid:705 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
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-XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
@@ -4798,22 +2400,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 7
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-RECORD_TITLE:  MZ:452.1902 | RT:113 | grpid:739 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
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-XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
@@ -4828,21 +2415,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 6
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:461.2099 | RT:76.5 | grpid:757 | file:1
-MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
-AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
-XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
@@ -4856,48 +2429,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 33
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-RECORD_TITLE:  MZ:462.2188 | RT:57.7 | grpid:759 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
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-XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -4938,37 +2470,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 22
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-RECORD_TITLE:  MZ:476.187 | RT:81.3 | grpid:787 | file:2
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-XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	22602.8671875	8.37
@@ -4998,18 +2500,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 3
-PK$PEAK: m/z int. rel.int.
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-RECORD_TITLE:  MZ:487.1779 | RT:66.9 | grpid:812 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
-AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
-XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
@@ -5020,44 +2511,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 29
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-RECORD_TITLE:  MZ:494.1976 | RT:50.1 | grpid:830 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
-AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
-XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -5094,36 +2548,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 21
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-
-RECORD_TITLE:  MZ:498.1689 | RT:81.3 | grpid:840 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
-AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
-XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 106.049766540527	6611.89404296875	0.52
@@ -5152,7 +2577,7 @@
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28
@@ -5160,15 +2585,3 @@
 137.045791625977	1921419.375	100
 231.170379638672	79803.1953125	4.15
 
-RECORD_TITLE:  MZ:499.2504 | RT:129.5 | grpid:843 | file:2
-MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
-AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
-XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 
-PK$NUM_PEAK: 4
-PK$PEAK: m/z int. rel.int.
-110.034912109375	5403.05908203125	0.28
-118.08659362793	4443.796875	0.23
-137.045791625977	1921419.375	100
-231.170379638672	79803.1953125	4.15
-