mspurity_dimspredictpuritysingle: test-data/createMSP_output

comparison test-data/createMSP_output_max.msp @ 14:1389e565f95e draft default tip

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

author	tomnl
date	Wed, 27 Nov 2019 12:37:27 +0000
parents	a90832e6acb2
children

comparison

equal deleted inserted replaced

-:4164de21d178
+:1389e565f95e
 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
 126.53768157959	2499.31469726562	0.44
 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 116.070892333984	1847702.625	100
 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 130.186950683594	121726.4453125	3.06
 132.102035522461	3973065.5	100
 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.09
 110.028198242188	67928.296875	0.21
 110.035293579102	1441146.625	4.36
 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.060409545898	151747.359375	6.55
 110.071807861328	12626.90234375	0.54
 128.93376159668	2266.6416015625	0.1
 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
 111.038848876953	24677.09765625	4.42
 120.038902282715	18950.03125	3.39
 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
 140.068130493164	7923872	100
 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 108.055931091309	22471.4453125	0.13
 112.465751647949	20960.951171875	0.12
 128.070281982422	32862.80078125	0.19
 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.071250915527	3223.7529296875	0.09
 102.047164916992	3041.80541992188	0.09
 102.05525970459	4850.5537109375	0.14
 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
 102.037757873535	37633.34765625	1.9
 102.055305480957	19940.044921875	1.01
 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
 109.031661987305	21351.47265625	0.87
 111.011131286621	2452703.75	100
 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055381774902	4631614.5	28.68
 104.053237915039	16147574	100
 105.000915527344	196574.15625	1.22
 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.01936340332	17292.517578125	0.21
 110.035232543945	2303313	28.45
 121.812217712402	11519.919921875	0.14
 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071563720703	33750932	100
 111.055366516113	157039.265625	0.47
 112.052490234375	30169.251953125	0.09
 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
 110.071365356445	5420.17724609375	2
 112.079177856445	4014.5673828125	1.48
 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
 164.930191040039	1087757.25	100
 165.09033203125	2780.28442382812	0.26
 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
 103.054618835449	417247.46875	4.08
 105.044906616211	40683.4765625	0.4
 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 107.060668945312	16450.158203125	0.28
 109.076354980469	971361	16.31
 121.661956787109	4326.87255859375	0.07
 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
 132.053298950195	6451.77587890625	0.42
 133.037292480469	317993.375	20.91
 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054618835449	198073.015625	1.2
 107.049377441406	148026.125	0.9
 108.081100463867	17804.21484375	0.11
 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
 116.070785522461	66374.9765625	22.72
 118.086532592773	292157.0625	100
 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
 111.853385925293	4386.8701171875	0.14
 115.874839782715	4441.072265625	0.14
 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
 104.053359985352	70038.1953125	100
 133.031921386719	29066.0625	41.5
 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
 158.081451416016	3618.328125	94.92
 194.032531738281	3812.11279296875	100
 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
 117.042633056641	5056.5439453125	0.24
 117.987663269043	71179.4375	3.38
 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 110.816787719727	6078.2109375	1.77
 110.913383483887	5809.0341796875	1.69
 116.07071685791	9309.0751953125	2.71
 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039604187012	44728.91015625	0.48
 103.384941101074	28550.306640625	0.31
 113.250282287598	26210.8046875	0.28
 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
 104.992233276367	2625.12451171875	1.91
 120.00316619873	3167.53002929688	2.31
 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
 112.021865844727	105520.359375	2.8
 112.029098510742	4534.3564453125	0.12
 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 134.753372192383	3845.90234375	0.73
 144.101928710938	78533.609375	14.94
 159.065155029297	285395.5	54.31
 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
 110.096893310547	4522.54443359375	0.19
 112.11270904541	5338.60205078125	0.23
 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071632385254	4015777.25	100
 112.087242126465	22876.357421875	0.57
 116.062522888184	5434.8310546875	0.14
 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.823776245117	3158.60302734375	0.08
 114.05517578125	133561.359375	3.56
 114.09156036377	56416.01171875	1.5
 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	9.14
 154.53678894043	2769.9482421875	9.87
 171.06477355957	25066.97265625	89.31
 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
 118.086326599121	28757.314453125	100
 134.190277099609	2779.22607421875	9.66
 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	86910.296875	28.65
 120.065704345703	303368.0625	100
 130.049865722656	77713.6015625	25.62
 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
 104.999923706055	7185.41552734375	1.73
 134.019241333008	22449.341796875	5.39
 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
 103.039291381836	12718.3603515625	0.58
 113.034873962402	2177657.75	100
 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
 101.071449279785	79448.5546875	7.91
 101.10791015625	12414.9365234375	1.24
 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	13477.2587890625	6.38
 112.087196350098	21468.986328125	10.16
 118.086456298828	211227.515625	100
 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
 110.071434020996	52747.71484375	4.38
 112.03719329834	1204596.875	100
 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
 110.071655273438	38185.00390625	46.14
 115.528038024902	2485.31811523438	3
 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.071365356445	273174.84375	5.97
 101.108093261719	12095.40625	0.26
 102.05549621582	42987.79296875	0.94
 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
 107.425888061523	3018.11962890625	18.88
 115.45637512207	3103.68212890625	19.41
 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
 114.893188476562	23901.982421875	33.29
 120.00350189209	50695.48046875	70.6
 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
 112.89591217041	40926.08984375	1.34
 123.003486633301	4431.7578125	0.15
 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.798370361328	2806.00366210938	6.63
 110.071617126465	42341.19921875	100
 111.075332641602	3045.94897460938	7.19
 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076034545898	19949.189453125	2.17
 112.087242126465	329485.15625	35.8
 113.071655273438	4598.30322265625	0.5
 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	1.26
 115.086715698242	3843.61743164062	1.57
 157.133575439453	244224.890625	100
 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 102.055404663086	72120.984375	65.76
 103.05867767334	48864.07421875	44.55
 111.366973876953	2833.31323242188	2.58
 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
 104.053268432617	810346.25	100
 105.037216186523	4860.92724609375	0.6
 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
 122.500762939453	2979.67431640625	1.3
 126.041282653809	2491.48876953125	1.09
 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
 119.951507568359	2629.16333007812	0.31
 120.081024169922	861520.9375	100
 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.29
 103.039733886719	70818.046875	1.77
 108.379875183105	10036.453125	0.25
 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
 113.805793762207	2529.7333984375	3.59
 127.086990356445	3527.62426757812	5
 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
 112.094039916992	21488.705078125	0.12
 113.071746826172	19570.8203125	0.11
 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.039398193359	6943.6611328125	1.37
 100.112838745117	3517.724609375	0.69
 108.044715881348	5075.48486328125	1
 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
 103.047714233398	7654.904296875	0.09
 103.054664611816	271591.96875	3.3
 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	2.76
 104.107406616211	78233.4765625	82
 104.779418945312	2619.09838867188	2.75
 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 111.537490844727	2589.2255859375	0.65
 116.070930480957	399363.4375	100
 120.955596923828	2879.787109375	0.72
 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
 110.023971557617	88799.8046875	71.98
 110.071678161621	4078.85327148438	3.31
 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
 106.050354003906	46062.7578125	29.46
 114.09162902832	24265.951171875	15.52
 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
 155.031463623047	6253.12939453125	0.46
 156.391296386719	3223.2578125	0.24
 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	3.65
 102.055252075195	7670.65087890625	0.58
 107.049453735352	45553.19921875	3.43
 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 102.055267333984	25959.181640625	1.56
 103.05436706543	7600.23388671875	0.46
 107.049491882324	6836.66650390625	0.41
 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
 119.048828125	4152.005859375	26.04
 123.043998718262	4032.08984375	25.29
 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
 101.071342468262	52776.33203125	26.46
 110.060340881348	24591.759765625	12.33
 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071365356445	281855.375	20.7
 101.206703186035	3570.3681640625	0.26
 102.055252075195	27374.044921875	2.01
 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
 155.72932434082	2785.9228515625	46.67
 190.997634887695	3309.103515625	55.44
 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
 111.771446228027	2785.8037109375	15.36
 117.990272521973	2784.25244140625	15.35
 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055389404297	43917.640625	27.43
 116.071266174316	3441.60864257812	2.15
 120.066108703613	6721.34130859375	4.2
 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	6.12
 115.054656982422	6235.50390625	1.09
 117.057525634766	7535.74072265625	1.32
 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
 112.417579650879	2861.51879882812	3.71
 116.994819641113	14928.2919921875	19.33
 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071464538574	86710.421875	15.64
 102.055419921875	16750.51171875	3.02
 106.050262451172	326808.28125	58.94
 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 102.055854797363	3649.76806640625	0.58
 105.000877380371	21843.5390625	3.46
 105.978240966797	16929.64453125	2.68
 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
 107.049629211426	4299.3486328125	1.66
 110.023170471191	3329.40161132812	1.28
 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
 102.055397033691	133039.03125	55.68
 116.071235656738	6828.22705078125	2.86
 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
 103.620452880859	5906.43359375	2.09
 119.049507141113	64195.64453125	22.75
 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
 117.139762878418	3111.56518554688	89.86
 141.411041259766	2775.10424804688	80.14
 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 100.076095581055	4223.64794921875	4.36
 101.071472167969	21753.130859375	22.46
 102.05534362793	50440.78515625	52.09
 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
 117.806762695312	3366.19604492188	6.35
 118.686012268066	3622.3388671875	6.83
 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 116.995132446289	136892.984375	1.66
 124.999984741211	42946.36328125	0.52
 136.999877929688	238328.71875	2.89
 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
 137.045791625977	276035.78125	100
 149.350723266602	2960.25122070312	1.07
 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
 104.053215026855	36839.7578125	7.44
 109.02864074707	18452.52734375	3.72
 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
 130.050003051758	23700.412109375	19.76
 143.118316650391	6467.0634765625	5.39
 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
 110.024345397949	4356.50732421875	1.81
 115.050491333008	95092.8828125	39.44
 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
 120.081420898438	3910.62768554688	22.49
 132.10188293457	4685.72998046875	26.95
 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
 102.055374145508	88983.625	9.83
 103.054443359375	24983.80859375	2.76
 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 107.576271057129	4735.4990234375	0.59
 109.07649230957	21691.41796875	2.68
 110.071670532227	13312.728515625	1.65
 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
 126.055046081543	4136.9013671875	3.69
 198.05632019043	3261.10668945312	2.91
 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
 147.764419555664	3555.626953125	11.11
 173.128616333008	14910.4609375	46.59
 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
 104.049896240234	3122.90185546875	7.56
 116.335182189941	3076.12817382812	7.45
 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
 150.591278076172	5008.4482421875	0.3
 153.052520751953	54224.6796875	3.21
 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
 114.073616027832	4833.80419921875	1.46
 115.087074279785	4629.81689453125	1.4
 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	22602.8671875	8.37
 103.568260192871	3338.787109375	1.24
 109.02855682373	5442.65234375	2.02
 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
 244.092895507812	124155.421875	0.99
 294.906677246094	6473.75732421875	0.05
 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
 102.05541229248	139830.640625	13.9
 108.044906616211	7338.142578125	0.73
 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 106.049766540527	6611.89404296875	0.52
 110.071022033691	19734.185546875	1.56
 113.020729064941	9306.251953125	0.74
 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28
 118.08659362793	4443.796875	0.23
 137.045791625977	1921419.375	100

Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle

comparison test-data/createMSP_output_max.msp @ 14:1389e565f95e draft default tip