diff ACF/data/default_list.csv @ 2:15430e89c97d draft default tip

Uploaded
author melpetera
date Thu, 07 Nov 2019 03:42:14 -0500
parents d03fcbeb0a77
children
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line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/ACF/data/default_list.csv	Thu Nov 07 03:42:14 2019 -0500
@@ -0,0 +1,225 @@
+adduit	-2H+Na+K	59.9378259
+adduit	H	1.007825032
+adduit	-H+K	37.95588165
+adduit	-H+Na	21.98194425
+adduit	-3H+3Na	65.94583274
+adduit	-4H+4K	151.8235266
+adduit	-4H+4Na	87.92777699
+adduit	-3H+3K	113.8676449
+adduit	-2H+2K	75.9117633
+adduit	-2H+2Na	43.9638885
+adduit	2H 	2.015650064
+adduit	Cl 	34.96885268
+adduit	-2H+Ca 	37.94694092
+isotope	13C db 	0.501677419
+isotope	13C	1.003354838
+isotope	15N	0.997034893
+isotope	18O	2.00424638
+isotope	34S	1.9957959
+isotope	41K	1.99811908
+isotope	37Cl	1.99704991
+isotope	13C2	2.006709676
+isotope	13C3	3.010064513
+isotope	13C+37Cl	3.000404748
+isotope	13C+18O	3.007601218
+isotope	13C+34S	2.999150738
+isotope	44Ca	3.99289082
+adduit	CH3OH	32.02621475
+adduit	CH3CN	41.0265491
+adduit	H2O	18.01056468
+adduit	2(H2O	36.02112937
+adduit	NaCl 	57.95862196
+adduit	HCOOH	46.0054793
+adduit	+(HCOOH)+(HCOOK)	129.9668403
+adduit	+(HCOOH)+(HCOONa)	113.9929029
+adduit	+(HCOOH)+2(HCOONa)	181.9803264
+adduit	HCOOK	83.96136095
+adduit	+(HCOOK)+(HCOONa)	151.9487845
+adduit	HCOONa	67.98742355
+adduit	2(HCOOH)	92.01095861
+adduit	+2(HCOOH)+(HCOOK)	175.9723196
+adduit	+2(HCOOH)+(HCOONa)	159.9983822
+adduit	2(HCOOK)	167.9227219
+adduit	2(HCOONa)	135.9748471
+fragment	C11H18O9	294.0950822
+fragment	C12H16O12	352.064176
+fragment	C12H20O9	308.1107322
+fragment	C2H2O	42.01056468
+fragment	C2H3.	27.0229265
+fragment	C2H3N	41.0265491
+fragment	C2H3NO3	89.01129296
+fragment	C2H3O.	43.01784112
+fragment	C2H4	28.03130013
+fragment	C2H4N.	42.03382553
+fragment	C2H4O	44.02621475
+fragment	C2H5.	29.03857656
+fragment	C2H5N	43.04219916
+fragment	C2H5NO2	75.0320284
+fragment	C2H5O.	45.03349118
+fragment	C2H5O6P	155.9823745
+fragment	C2H6	30.04695019
+fragment	C2H7N	45.05784922
+fragment	C2HNO2	71.00072827
+fragment	C3H4O3	88.01604399
+fragment	C3H5.	41.03857656
+fragment	C3H5NO2	87.0320284
+fragment	-(C3H5O2NS)-(NH3)	136.0306485
+fragment	C3H5O2NS	119.0040994
+fragment	C3H6	42.04695019
+fragment	C3H6O3	90.03169405
+fragment	C3H7.	43.05422662
+fragment	C3H7O2N	89.04767846
+fragment	C3H7O2NS	121.0197495
+fragment	C3H7O6P	169.9980246
+fragment	C4H6	54.04695019
+fragment	C4H6O2	86.03677943
+fragment	C4H6O4	118.0266087
+fragment	C4H7.	55.05422662
+fragment	C4H8O3	104.0473441
+fragment	C4H9	57.07042529
+fragment	C5H7O3N	129.0425931
+fragment	C5H8O3NS	162.0224891
+fragment	C5H8O4	132.0422587
+fragment	C6H10O4	146.0579088
+fragment	-(C6H10O5)-(H2O)	180.0633881
+fragment	C6H10O5	162.0528234
+fragment	C6H10O7	194.0426527
+fragment	C6H8O6	176.032088
+fragment	CH2O	30.01056468
+fragment	-(CH2S)-(HCOOH)	91.99320037
+fragment	-(CH2S)-(NH3)	63.01427016
+fragment	CH2S	45.98772106
+fragment	CH3.	15.0229265
+fragment	CH3COO.	59.01275574
+fragment	CH3COOH	60.02112937
+fragment	CH3N	29.0265491
+fragment	CH3O.	31.01784112
+fragment	CH3OH	32.02621475
+fragment	CH4	16.03130013
+fragment	CH4N.	30.03382553
+fragment	-(CH4S)-(HCOOH)	94.00885043
+fragment	-(CH4S)-(NH3)	65.02992022
+fragment	CH4S	48.00337113
+fragment	CH5N	31.04219916
+fragment	Cl.	34.96830408
+fragment	CO	27.99491462
+fragment	-(CO2)-(CO)	71.98474386
+fragment	CO2	43.98982924
+fragment	-(H2)-(NH3)	19.04219916
+fragment	H2	2.015650064
+fragment	-(H2O)-(CO2)	62.00039392
+fragment	-(H2O)-(HCOOH)	64.01604399
+fragment	-(H2O)-(NH3)	35.03711378
+fragment	H2O	18.01056468
+fragment	-(H2O)-2(CO2)	105.9902232
+fragment	-(H2S)-(H2O)	51.99828575
+fragment	H2S	33.98772106
+fragment	H2SO4	97.96737954
+fragment	H3PO4	97.97689521
+fragment	HCl	35.97667771
+fragment	HCN	27.01089903
+fragment	-(HCOOH)-(HCN)	73.01637834
+fragment	HCOOH	46.0054793
+fragment	HS.	32.97934743
+fragment	-(NC3H9)-(CH3COOH)	119.0946287
+fragment	-(NC3H9)-(H2O)	77.08406397
+fragment	-(NC3H9)-(HCOOH)	105.0789786
+fragment	NC3H9	59.07349929
+fragment	NaCl	57.95862196
+fragment	NH2CO.	44.01309008
+fragment	-(NH3)-(CO2)-(H2O)	79.02694302
+fragment	-(NH3)-(CO2)	61.01637834
+fragment	-(NH3)-(CONH)	60.03236275
+fragment	-(NH3)-(HCOOH)	63.0320284
+fragment	NH3	17.0265491
+fragment	NH3CO	45.02146372
+fragment	NHCO	43.00581365
+fragment	OH.	17.00219105
+fragment	PO3	78.95850549
+fragment	SO2	63.96190024
+fragment	SO3	79.95681486
+fragment	-2(H2O)-(CO2)	80.01095861
+fragment	-2(H2O)-(HCOOH)-(NH3)	99.05315777
+fragment	-2(H2O)-(HCOOH)	82.02660867
+fragment	2(H2O)	36.02112937
+fragment	2(HCOOH)	92.01095861
+fragment	-2(NH3)-(CO)-(CO2)	106.0378421
+fragment	-2(NH3)-(CO)	62.04801281
+fragment	2(NH3)	34.05309819
+fragment	3(H2O)	54.03169405
+fragment	3(NH3)	51.07964729
+fragment	4(H2O)	72.04225874
+fragment	C10H11O3N5	249.0861892
+fragment	C10H13O4N5	267.0967539
+fragment	C10H14O7N5P	347.0630844
+fragment	C10H15O5N5	285.1073186
+fragment	C2H3NO2	73.01637834
+fragment	C2H4O2	60.02112937
+fragment	C2H5NO3	91.02694302
+fragment	C2H6O2	62.03677943
+fragment	C2H6O3	78.03169405
+fragment	-(C2H6O3)-(H2O)	96.04225874
+fragment	C2H6O4	94.02660867
+fragment	C2H7NO2	77.04767846
+fragment	C3H10O5	126.0528234
+fragment	-(C3H6O3)-(CHNO)	133.0375077
+fragment	C3H6O4	106.0266087
+fragment	C3H8O3	92.04734412
+fragment	C3H8O4	108.0422587
+fragment	C4H10O5	138.0528234
+fragment	C4H5NO3	115.026943
+fragment	C4H8O4	120.0422587
+fragment	C5H10O4	134.0579088
+fragment	C5H13O4N	151.0844579
+fragment	C6H11O4N	161.0688078
+fragment	C6H11O5N	177.0637225
+fragment	C6H13O5N	179.0793725
+fragment	C5H10O5	150.0528234
+fragment	C5H10O6	166.047738
+fragment	C5H12O2	104.0837296
+fragment	-(C5H12O2)-(H2O)	122.0942943
+fragment	C5H5N5	135.0544952
+fragment	C5H5ON5	151.0494098
+fragment	C5H6O2	98.03677943
+fragment	C5H7O2N5	169.0599745
+fragment	-(C5H7O3N)-(CO2)	173.0324223
+fragment	-(C5H7O3N)-(H2O)	147.0531578
+fragment	C5H8N3	110.0718223
+fragment	C5H8O3	116.0473441
+fragment	C5H8O5N5P	249.026305
+fragment	C5H9O3	117.0551691
+fragment	C5H9O6P	196.0136746
+fragment	C5H9O7P	212.0085893
+fragment	C6H10O3	130.0629942
+fragment	-(C6H10O3)-(H2O)	148.0735589
+fragment	C6H11O4N3PS	252.0207885
+fragment	C6H11O4NPS	224.0146405
+fragment	C6H12O5	164.0684735
+fragment	C6H14O6	182.0790382
+fragment	C6H14O7	198.0739528
+fragment	C6H16O7	200.0896029
+fragment	C6H16O8	216.0845175
+fragment	C6H8N3	122.0718223
+fragment	C6H8NS	126.0377453
+fragment	C7H5ON5	175.0494098
+fragment	C7H6ON6	190.0603088
+fragment	C7H7O2N5	193.0599745
+fragment	C7H11O6N	205.0586371
+fragment	C8H14O7	222.0739528
+fragment	C8H5O3N5	219.039239
+fragment	C8H7O4N5	237.0498037
+fragment	C9H10O4N2	210.0640568
+fragment	C9H11O3N3	209.0800412
+fragment	C9H11O4N3	225.0749558
+fragment	C9H12O5N2	228.0746215
+fragment	C9H12O6N3P	289.0463717
+fragment	C9H13O4N3	227.0906059
+fragment	C9H14O7N3P	307.0569364
+fragment	C9H16O8	252.0845175
+fragment	CH2N2	42.02179806
+fragment	-(CH2O)-(H2O)	48.02112937
+fragment	CH5NO	47.03711378
+fragment	-(H3PO4)-(CHNO)	140.9827089
+fragment	-(H3PO4)-(H2O)	115.9874599
+fragment	-(H3PO4)-(NH3)	115.0034443
+fragment	HPO3	79.96633052