view test-data/CASMI_extended_POS_rules.csv @ 18:85b8351ded6c draft

planemo upload commit a57205d251bdebafdee164225fd03ac4d821e49c-dirty

"name","nmol","charge","massdiff","oidscore","quasi","ips"
"[M+H]+",1,1,1.007276,1,1,1
"[M+2H]2+",1,2,2.014552,2,0,1
"[M+3H]3+",1,3,3.021828,3,0,1
"[M+H+Na]2+",1,2,23.996494,4,0,0.5
"[M+H+K]2+",1,2,39.970434,6,0,0.5
"[M+Na]+",1,1,22.989218,7,1,1
"[M+2Na]2+",1,2,45.978436,8,0,0.75
"[M+K]+",1,1,38.963158,9,1,1
"[M+Na+K]2+",1,2,61.952376,10,0,0.75
"[M+2Na+K]3+",1,3,84.941594,11,0,0.75
"[M+2K]2+",1,2,77.926316,12,0,0.75
"[M+Na+2K]3+",1,3,100.915534,13,0,0.75
"[M+2Na-H]+",1,1,44.97116,15,0,0.25
"[M+3Na-H]2+",1,2,67.960378,16,0,0.25
"[M+Na+K-H]+",1,1,60.9451,17,0,0.25
"[M+2Na+K-H]2+",1,2,83.934318,18,0,0.25
"[M+3Na+K-H]3+",1,3,106.923536,19,0,0.25
"[M+Na+2K-H]2+",1,2,99.908258,20,0,0.25
"[M+2Na+2K-H]3+",1,3,122.897476,21,0,0.25
"[M+2K-H]+",1,1,76.91904,23,0,0.25
"[M+3K-H]2+",1,2,115.882198,24,0,0.25
"[M+Na+3K-H]3+",1,3,138.871416,25,0,0.25
"[2M+H]+",2,1,1.007276,1,0,0.5
"[2M+2H]2+",2,2,2.014552,2,0,0.5
"[2M+3H]3+",2,3,3.021828,3,0,0.5
"[2M+H+Na]2+",2,2,23.996494,4,0,0.5
"[2M+H+K]2+",2,2,39.970434,6,0,0.5
"[2M+Na]+",2,1,22.989218,7,0,0.5
"[2M+2Na]2+",2,2,45.978436,8,0,0.5
"[2M+K]+",2,1,38.963158,9,0,0.5
"[2M+Na+K]2+",2,2,61.952376,10,0,0.5
"[2M+2Na+K]3+",2,3,84.941594,11,0,0.5
"[2M+2K]2+",2,2,77.926316,12,0,0.5
"[2M+Na+2K]3+",2,3,100.915534,13,0,0.5
"[2M+2Na-H]+",2,1,44.97116,15,0,0.25
"[2M+3Na-H]2+",2,2,67.960378,16,0,0.25
"[2M+Na+K-H]+",2,1,60.9451,17,0,0.25
"[2M+2Na+K-H]2+",2,2,83.934318,18,0,0.25
"[2M+3Na+K-H]3+",2,3,106.923536,19,0,0.25
"[2M+Na+2K-H]2+",2,2,99.908258,20,0,0.25
"[2M+2Na+2K-H]3+",2,3,122.897476,21,0,0.25
"[2M+2K-H]+",2,1,76.91904,23,0,0.25
"[2M+3K-H]2+",2,2,115.882198,24,0,0.25
"[2M+Na+3K-H]3+",2,3,138.871416,25,0,0.25
"[3M+H]+",3,1,1.007276,1,0,0.5
"[3M+2H]2+",3,2,2.014552,2,0,0.5
"[3M+3H]3+",3,3,3.021828,3,0,0.5
"[3M+H+Na]2+",3,2,23.996494,4,0,0.5
"[3M+H+K]2+",3,2,39.970434,6,0,0.5
"[3M+Na]+",3,1,22.989218,7,0,0.5
"[3M+2Na]2+",3,2,45.978436,8,0,0.5
"[3M+K]+",3,1,38.963158,9,0,0.5
"[3M+Na+K]2+",3,2,61.952376,10,0,0.5
"[3M+2Na+K]3+",3,3,84.941594,11,0,0.5
"[3M+2K]2+",3,2,77.926316,12,0,0.5
"[3M+Na+2K]3+",3,3,100.915534,13,0,0.5
"[3M+2Na-H]+",3,1,44.97116,15,0,0.25
"[3M+3Na-H]2+",3,2,67.960378,16,0,0.25
"[3M+Na+K-H]+",3,1,60.9451,17,0,0.25
"[3M+2Na+K-H]2+",3,2,83.934318,18,0,0.25
"[3M+3Na+K-H]3+",3,3,106.923536,19,0,0.25
"[3M+Na+2K-H]2+",3,2,99.908258,20,0,0.25
"[3M+2Na+2K-H]3+",3,3,122.897476,21,0,0.25
"[3M+2K-H]+",3,1,76.91904,23,0,0.25
"[3M+3K-H]2+",3,2,115.882198,24,0,0.25
"[3M+Na+3K-H]3+",3,3,138.871416,25,0,0.25
"[M+Na+NaCOOH]+",1,1,90.976658,27,0,0.5
"[M+K+NaCOOH]+",1,1,106.950598,28,0,0.5
"[M+Na+HCOOH]+",1,1,68.994688,29,0,0.5
"[M+K+HCOOH]+",1,1,84.968628,30,0,0.5
"[M+H+HCOOH]+",1,1,47.012746,31,0,0.5
"[M+Na+CF3COOH]+",1,1,136.982218,32,0,0.5
"[M+K+CF3COOH]+",1,1,152.956158,33,0,0.5
"[M+H+CF3COOH]+",1,1,115.000276,34,0,0.5
"[M+Na+NH3]+",1,1,40.015768,35,0,0.5
"[M+K+NH3]+",1,1,55.989708,36,0,0.5
"[M+H+NH3]+",1,1,18.033826,37,0,0.5
"[M+H-CH4]+",1,1,-15.024024,38,0,0.25
"[M+2H-CH4]2+",1,2,-14.016748,39,0,0.25
"[M+3H-CH4]3+",1,3,-13.009472,40,0,0.25
"[M+H-CO]+",1,1,-26.987624,41,0,0.25
"[M+2H-CO]2+",1,2,-25.980348,42,0,0.25
"[M+3H-CO]3+",1,3,-24.973072,43,0,0.25
"[M+H-C2H2O2]+",1,1,-44.998194,44,0,0.25
"[M+2H-C2H2O2]2+",1,2,-43.990918,45,0,0.25
"[M+3H-C2H2O2]3+",1,3,-42.983642,46,0,0.25
"[M+H-C3H2O3]+",1,1,-84.993114,47,0,0.25
"[M+2H-C3H2O3]2+",1,2,-83.985838,48,0,0.25
"[M+3H-C3H2O3]3+",1,3,-82.978562,49,0,0.25
"[M+H-C5H8O4]+",1,1,-131.034984,50,0,0.25
"[M+2H-C5H8O4]2+",1,2,-130.027708,51,0,0.25
"[M+3H-C5H8O4]3+",1,3,-129.020432,52,0,0.25
"[M+H-C6H10O4]+",1,1,-145.050634,53,0,0.25
"[M+2H-C6H10O4]2+",1,2,-144.043358,54,0,0.25
"[M+3H-C6H10O4]3+",1,3,-143.036082,55,0,0.25
"[M+H-C6H10O5]+",1,1,-161.045544,56,0,0.25
"[M+2H-C6H10O5]2+",1,2,-160.038268,57,0,0.25
"[M+3H-C6H10O5]3+",1,3,-159.030992,58,0,0.25
"[M+H-C6H8O6]+",1,1,-175.024814,59,0,0.25
"[M+2H-C6H8O6]2+",1,2,-174.017538,60,0,0.25
"[M+3H-C6H8O6]3+",1,3,-173.010262,61,0,0.25
"[M+H-H2]+",1,1,-1.00837407,62,0,0.25
"[M+2H-H2]2+",1,2,-0.00109806999999984,63,0,0.25
"[M+3H-H2]3+",1,3,1.00617793,64,0,0.25
"[M+H-CH2]+",1,1,-13.00837407,65,0,0.25
"[M+2H-CH2]2+",1,2,-12.00109807,66,0,0.25
"[M+3H-CH2]3+",1,3,-10.99382207,67,0,0.25
"[M+H-CH3]+",1,1,-14.016199105,68,0,0.25
"[M+2H-CH3]2+",1,2,-13.008923105,69,0,0.25
"[M+3H-CH3]3+",1,3,-12.001647105,70,0,0.25
"[M+H-NH3]+",1,1,-16.019274,71,0,0.5
"[M+2H-NH3]2+",1,2,-15.011998,72,0,0.25
"[M+3H-NH3]3+",1,3,-14.004722,73,0,0.25
"[M+H-H2O]+",1,1,-17.0032887,74,0,0.25
"[M+2H-H2O]2+",1,2,-15.9960127,75,0,0.25
"[M+3H-H2O]3+",1,3,-14.9887367,76,0,0.25
"[M+H-H4O2]+",1,1,-35.0138534,77,0,0.25
"[M+2H-H4O2]2+",1,2,-34.0065774,78,0,0.25
"[M+3H-H4O2]3+",1,3,-32.9993014,79,0,0.25
"[M+H-HF]+",1,1,-18.998952255,80,0,0.25
"[M+2H-HF]2+",1,2,-17.991676255,81,0,0.25
"[M+3H-HF]3+",1,3,-16.984400255,82,0,0.25
"[M+H-C2H2]+",1,1,-25.00837407,83,0,0.25
"[M+2H-C2H2]2+",1,2,-24.00109807,84,0,0.25
"[M+3H-C2H2]3+",1,3,-22.99382207,85,0,0.25
"[M+H-C2H3]+",1,1,-26.016199105,86,0,0.25
"[M+2H-C2H3]2+",1,2,-25.008923105,87,0,0.25
"[M+3H-C2H3]3+",1,3,-24.001647105,88,0,0.25
"[M+H-HCN]+",1,1,-26.003623037,89,0,0.25
"[M+2H-HCN]2+",1,2,-24.996347037,90,0,0.25
"[M+3H-HCN]3+",1,3,-23.989071037,91,0,0.25
"[M+H-C2H4]+",1,1,-27.02402414,92,0,0.25
"[M+2H-C2H4]2+",1,2,-26.01674814,93,0,0.25
"[M+3H-C2H4]3+",1,3,-25.00947214,94,0,0.25
"[M+H-C2H6]+",1,1,-29.03967421,95,0,0.25
"[M+2H-C2H6]2+",1,2,-28.03239821,96,0,0.25
"[M+3H-C2H6]3+",1,3,-27.02512221,97,0,0.25
"[M+H-CH2O]+",1,1,-29.0032887,98,0,0.25
"[M+2H-CH2O]2+",1,2,-27.9960127,99,0,0.25
"[M+3H-CH2O]3+",1,3,-26.9887367,100,0,0.25
"[M+H-CH5N]+",1,1,-30.034923177,101,0,0.25
"[M+2H-CH5N]2+",1,2,-29.027647177,102,0,0.25
"[M+3H-CH5N]3+",1,3,-28.020371177,103,0,0.25
"[M+H-CH4O]+",1,1,-31.01893877,104,0,0.25
"[M+2H-CH4O]2+",1,2,-30.01166277,105,0,0.25
"[M+3H-CH4O]3+",1,3,-29.00438677,106,0,0.25
"[M+H-H2S]+",1,1,-32.98044477,107,0,0.25
"[M+2H-H2S]2+",1,2,-31.97316877,108,0,0.25
"[M+3H-H2S]3+",1,3,-30.96589277,109,0,0.25
"[M+H-HCl]+",1,1,-34.969401755,110,0,0.25
"[M+2H-HCl]2+",1,2,-33.962125755,111,0,0.25
"[M+3H-HCl]3+",1,3,-32.954849755,112,0,0.25
"[M+H-C3H2]+",1,1,-37.00837407,113,0,0.25
"[M+2H-C3H2]2+",1,2,-36.00109807,114,0,0.25
"[M+3H-C3H2]3+",1,3,-34.99382207,115,0,0.25
"[M+H-C2N]+",1,1,-36.995798002,116,0,0.25
"[M+2H-C2N]2+",1,2,-35.988522002,117,0,0.25
"[M+3H-C2N]3+",1,3,-34.981246002,118,0,0.25
"[M+H-F2]+",1,1,-36.98953044,119,0,0.25
"[M+2H-F2]2+",1,2,-35.98225444,120,0,0.25
"[M+3H-F2]3+",1,3,-34.97497844,121,0,0.25
"[M+H-C3H3]+",1,1,-38.016199105,122,0,0.25
"[M+2H-C3H3]2+",1,2,-37.008923105,123,0,0.25
"[M+3H-C3H3]3+",1,3,-36.001647105,124,0,0.25
"[M+H-HC2N]+",1,1,-38.003623037,125,0,0.25
"[M+2H-HC2N]2+",1,2,-36.996347037,126,0,0.25
"[M+3H-HC2N]3+",1,3,-35.989071037,127,0,0.25
"[M+H-C3H4]+",1,1,-39.02402414,128,0,0.25
"[M+2H-C3H4]2+",1,2,-38.01674814,129,0,0.25
"[M+3H-C3H4]3+",1,3,-37.00947214,130,0,0.25
"[M+H-C3H6]+",1,1,-41.03967421,131,0,0.25
"[M+2H-C3H6]2+",1,2,-40.03239821,132,0,0.25
"[M+3H-C3H6]3+",1,3,-39.02512221,133,0,0.25
"[M+H-C2H2O]+",1,1,-41.0032887,134,0,0.25
"[M+2H-C2H2O]2+",1,2,-39.9960127,135,0,0.25
"[M+3H-C2H2O]3+",1,3,-38.9887367,136,0,0.25
"[M+H-C3H6]+",1,1,-41.03967421,137,0,0.25
"[M+2H-C3H6]2+",1,2,-40.03239821,138,0,0.25
"[M+3H-C3H6]3+",1,3,-39.02512221,139,0,0.25
"[M+H-NCO]+",1,1,-40.990712632,140,0,0.25
"[M+2H-NCO]2+",1,2,-39.983436632,141,0,0.25
"[M+3H-NCO]3+",1,3,-38.976160632,142,0,0.25
"[M+H-CN2H2]+",1,1,-41.014522074,143,0,0.25
"[M+2H-CN2H2]2+",1,2,-40.007246074,144,0,0.25
"[M+3H-CN2H2]3+",1,3,-38.999970074,145,0,0.25
"[M+H-HCNO]+",1,1,-41.998537667,146,0,0.25
"[M+2H-HCNO]2+",1,2,-40.991261667,147,0,0.25
"[M+3H-HCNO]3+",1,3,-39.983985667,148,0,0.25
"[M+H-C2H4O]+",1,1,-43.01893877,149,0,0.25
"[M+2H-C2H4O]2+",1,2,-42.01166277,150,0,0.25
"[M+3H-C2H4O]3+",1,3,-41.00438677,151,0,0.25
"[M+H-CO2]+",1,1,-42.98255326,152,0,0.25
"[M+2H-CO2]2+",1,2,-41.97527726,153,0,0.25
"[M+3H-CO2]3+",1,3,-40.96800126,154,0,0.25
"[M+H-N2O]+",1,1,-42.993786634,155,0,0.25
"[M+2H-N2O]2+",1,2,-41.986510634,156,0,0.25
"[M+3H-N2O]3+",1,3,-40.979234634,157,0,0.25
"[M+H-CONH2]+",1,1,-43.006362702,158,0,0.25
"[M+2H-CONH2]2+",1,2,-41.999086702,159,0,0.25
"[M+3H-CONH2]3+",1,3,-40.991810702,160,0,0.25
"[M+H-NC2H7]+",1,1,-44.050573247,161,0,0.25
"[M+2H-NC2H7]2+",1,2,-43.043297247,162,0,0.25
"[M+3H-NC2H7]3+",1,3,-42.036021247,163,0,0.25
"[M+H-C2H6O]+",1,1,-45.03458884,164,0,0.25
"[M+2H-C2H6O]2+",1,2,-44.02731284,165,0,0.25
"[M+3H-C2H6O]3+",1,3,-43.02003684,166,0,0.25
"[M+H-NO2]+",1,1,-44.985627262,167,0,0.25
"[M+2H-NO2]2+",1,2,-43.978351262,168,0,0.25
"[M+3H-NO2]3+",1,3,-42.971075262,169,0,0.25
"[M+H-CH4S]+",1,1,-46.99609484,170,0,0.25
"[M+2H-CH4S]2+",1,2,-45.98881884,171,0,0.25
"[M+3H-CH4S]3+",1,3,-44.98154284,172,0,0.25
"[M+H-C4H4]+",1,1,-51.02402414,173,0,0.25
"[M+2H-C4H4]2+",1,2,-50.01674814,174,0,0.25
"[M+3H-C4H4]3+",1,3,-49.00947214,175,0,0.25
"[M+H-C2N2]+",1,1,-50.998872004,176,0,0.25
"[M+2H-C2N2]2+",1,2,-49.991596004,177,0,0.25
"[M+3H-C2N2]3+",1,3,-48.984320004,178,0,0.25
"[M+H-C4H6]+",1,1,-53.03967421,179,0,0.25
"[M+2H-C4H6]2+",1,2,-52.03239821,180,0,0.25
"[M+3H-C4H6]3+",1,3,-51.02512221,181,0,0.25
"[M+H-C4H8]+",1,1,-55.05532428,182,0,0.25
"[M+2H-C4H8]2+",1,2,-54.04804828,183,0,0.25
"[M+3H-C4H8]3+",1,3,-53.04077228,184,0,0.25
"[M+H-C3H6O]+",1,1,-57.03458884,185,0,0.25
"[M+2H-C3H6O]2+",1,2,-56.02731284,186,0,0.25
"[M+3H-C3H6O]3+",1,3,-55.02003684,187,0,0.25
"[M+H-C4H10]+",1,1,-57.07097435,188,0,0.25
"[M+2H-C4H10]2+",1,2,-56.06369835,189,0,0.25
"[M+3H-C4H10]3+",1,3,-55.05642235,190,0,0.25
"[M+H-C2H5NO]+",1,1,-58.029837807,191,0,0.25
"[M+2H-C2H5NO]2+",1,2,-57.022561807,192,0,0.25
"[M+3H-C2H5NO]3+",1,3,-56.015285807,193,0,0.25
"[M+H-C3H8O]+",1,1,-59.05023891,194,0,0.25
"[M+2H-C3H8O]2+",1,2,-58.04296291,195,0,0.25
"[M+3H-C3H8O]3+",1,3,-57.03568691,196,0,0.25
"[M+H-C2H4O2]+",1,1,-59.0138534,197,0,0.25
"[M+2H-C2H4O2]2+",1,2,-58.0065774,198,0,0.25
"[M+3H-C2H4O2]3+",1,3,-56.9993014,199,0,0.25
"[M+H-C2H5Cl]+",1,1,-63.000701895,200,0,0.25
"[M+2H-C2H5Cl]2+",1,2,-61.993425895,201,0,0.25
"[M+3H-C2H5Cl]3+",1,3,-60.986149895,202,0,0.25
"[M+H-C5H4]+",1,1,-63.02402414,203,0,0.25
"[M+2H-C5H4]2+",1,2,-62.01674814,204,0,0.25
"[M+3H-C5H4]3+",1,3,-61.00947214,205,0,0.25
"[M+H-SO2]+",1,1,-62.95462396,206,0,0.25
"[M+2H-SO2]2+",1,2,-61.94734796,207,0,0.25
"[M+3H-SO2]3+",1,3,-60.94007196,208,0,0.25
"[M+H-C5H8]+",1,1,-67.05532428,209,0,0.25
"[M+2H-C5H8]2+",1,2,-66.04804828,210,0,0.25
"[M+3H-C5H8]3+",1,3,-65.04077228,211,0,0.25
"[M+H-C5H12]+",1,1,-71.08662442,212,0,0.25
"[M+2H-C5H12]2+",1,2,-70.07934842,213,0,0.25
"[M+3H-C5H12]3+",1,3,-69.07207242,214,0,0.25
"[M+H-C3H6O2]+",1,1,-73.02950347,215,0,0.25
"[M+2H-C3H6O2]2+",1,2,-72.02222747,216,0,0.25
"[M+3H-C3H6O2]3+",1,3,-71.01495147,217,0,0.25
"[M+H-C4H10O]+",1,1,-73.06588898,218,0,0.25
"[M+2H-C4H10O]2+",1,2,-72.05861298,219,0,0.25
"[M+3H-C4H10O]3+",1,3,-71.05133698,220,0,0.25
"[M+H-C6H6]+",1,1,-77.03967421,221,0,0.25
"[M+2H-C6H6]2+",1,2,-76.03239821,222,0,0.25
"[M+3H-C6H6]3+",1,3,-75.02512221,223,0,0.25
"[M+H-CS2]+",1,1,-74.9368654,224,0,0.25
"[M+2H-CS2]2+",1,2,-73.9295894,225,0,0.25
"[M+3H-CS2]3+",1,3,-72.9223134,226,0,0.25
"[M+H-C5H5N]+",1,1,-78.034923177,227,0,0.25
"[M+2H-C5H5N]2+",1,2,-77.027647177,228,0,0.25
"[M+3H-C5H5N]3+",1,3,-76.020371177,229,0,0.25
"[M+H-HBr]+",1,1,-78.918885135,230,0,0.25
"[M+2H-HBr]2+",1,2,-77.911609135,231,0,0.25
"[M+3H-HBr]3+",1,3,-76.904333135,232,0,0.25
"[M+H-C2F4]+",1,1,-98.98633688,233,0,0.25
"[M+2H-C2F4]2+",1,2,-97.97906088,234,0,0.25
"[M+3H-C2F4]3+",1,3,-96.97178488,235,0,0.25
"[M+H-C2F6]+",1,1,-136.98314332,236,0,0.25
"[M+2H-C2F6]2+",1,2,-135.97586732,237,0,0.25
"[M+3H-C2F6]3+",1,3,-134.96859132,238,0,0.25
"[M+H-C7H6O2]+",1,1,-121.02950347,239,0,0.25
"[M+2H-C7H6O2]2+",1,2,-120.02222747,240,0,0.25
"[M+3H-C7H6O2]3+",1,3,-119.01495147,241,0,0.25
"[M+H-HI]+",1,1,-126.905022035,242,0,0.25
"[M+2H-HI]2+",1,2,-125.897746035,243,0,0.25
"[M+3H-HI]3+",1,3,-124.890470035,244,0,0.25
"[M+H-H6O3]+",1,1,-53.0244181,248,0,0.25
"[M+2H-H6O3]2+",1,2,-52.0171421,249,0,0.25
"[M+3H-H6O3]3+",1,3,-51.0098661,250,0,0.25
"[M+H-H8O4]+",1,1,-71.0349828,251,0,0.25
"[M+2H-H8O4]2+",1,2,-70.0277068,252,0,0.25
"[M+3H-H8O4]3+",1,3,-69.0204308,253,0,0.25
"[M+H-H10O5]+",1,1,-89.0455475,254,0,0.25
"[M+2H-H10O5]2+",1,2,-88.0382715,255,0,0.25
"[M+3H-H10O5]3+",1,3,-87.0309955,256,0,0.25
"[M+H-H12O6]+",1,1,-107.0561122,257,0,0.25
"[M+2H-H12O6]2+",1,2,-106.0488362,258,0,0.25
"[M+3H-H12O6]3+",1,3,-105.0415602,259,0,0.25
"[M+H-H14O7]+",1,1,-125.0666769,260,0,0.25
"[M+2H-H14O7]2+",1,2,-124.0594009,261,0,0.25
"[M+3H-H14O7]3+",1,3,-123.0521249,262,0,0.25
"[M+H-CH6O3]+",1,1,-65.0244181,266,0,0.25
"[M+2H-CH6O3]2+",1,2,-64.0171421,267,0,0.25
"[M+3H-CH6O3]3+",1,3,-63.0098661,268,0,0.25
"[M+H-CH4O2]+",1,1,-47.0138534,269,0,0.25
"[M+2H-CH4O2]2+",1,2,-46.0065774,270,0,0.25
"[M+3H-CH4O2]3+",1,3,-44.9993014,271,0,0.25
"[M+H-NaOH]+",1,1,-38.985231365,272,0,0.25
"[M+2H-NaOH]2+",1,2,-37.977955365,273,0,0.25
"[M+3H-NaOH]3+",1,3,-36.970679365,274,0,0.25
"[M+H-KOH]+",1,1,-54.959171065,275,0,0.25
"[M+2H-KOH]2+",1,2,-53.951895065,276,0,0.25
"[M+3H-KOH]3+",1,3,-52.944619065,277,0,0.25