annotate test-data/CASMI_extended_NEG_rules.csv @ 26:3d63a762954a draft

planemo upload commit a923a432239a1f2ffee2dae1281fe2d8f41bac38

"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-2H+Na]-",1,-1,20.974666,4,0,0.25
"[M-H+Cl]2-",1,-2,33.962126,5,0,1
"[M-2H+K]-",1,-1,36.948606,6,0,0.25
"[M+Cl]-",1,-1,34.969402,7,1,1
"[M+2Cl]2-",1,-2,69.938804,8,0,1
"[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-2H+Na]-",2,-1,20.974666,4,0,0.25
"[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5
"[2M-2H+K]-",2,-1,36.948606,6,0,0.25
"[2M+Cl]-",2,-1,34.969402,7,0,0.5
"[2M+2Cl]2-",2,-2,69.938804,8,0,0.5
"[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-2H+Na]-",3,-1,20.974666,4,0,0.25
"[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5
"[3M-2H+K]-",3,-1,36.948606,6,0,0.25
"[3M+Cl]-",3,-1,34.969402,7,0,0.5
"[3M+2Cl]2-",3,-2,69.938804,8,0,0.5
"[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5
"[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5
"[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5
"[M+HCOO]-",1,-1,44.99765,12,0,1
"[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5
"[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5
"[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5
"[M-H+NH3]-",1,-1,16.019274,16,0,0.5
"[M-H-CH4]-",1,-1,-17.038576,17,0,0.25
"[M-H-CO]-",1,-1,-29.002176,18,0,0.25
"[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25
"[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25
"[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25
"[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25
"[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25
"[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25
"[M-H-H2]-",1,-1,-3.02292607,25,0,0.25
"[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25
"[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25
"[M-H-NH3]-",1,-1,-18.033826,28,0,0.25
"[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25
"[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25
"[M-H-HF]-",1,-1,-21.013504255,31,0,0.25
"[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25
"[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25
"[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25
"[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25
"[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25
"[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25
"[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25
"[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25
"[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25
"[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25
"[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25
"[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25
"[M-H-F2]-",1,-1,-39.00408244,44,0,0.25
"[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25
"[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25
"[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25
"[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25
"[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25
"[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25
"[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25
"[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25
"[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25
"[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25
"[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25
"[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25
"[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25
"[M-H-NC2H7]-",1,-1,-46.065125247,58,0,0.25
"[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25
"[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25
"[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25
"[M-H-C4H4]-",1,-1,-53.03857614,62,0,0.25
"[M-H-C2N2]-",1,-1,-53.013424004,63,0,0.25
"[M-H-C4H6]-",1,-1,-55.05422621,64,0,0.25
"[M-H-C4H8]-",1,-1,-57.06987628,65,0,0.25
"[M-H-C3H6O]-",1,-1,-59.04914084,66,0,0.25
"[M-H-C4H10]-",1,-1,-59.08552635,67,0,0.25
"[M-H-C2H5NO]-",1,-1,-60.044389807,68,0,0.25
"[M-H-C3H8O]-",1,-1,-61.06479091,69,0,0.25
"[M-H-C2H4O2]-",1,-1,-61.0284054,70,0,0.25
"[M-H-C2H5Cl]-",1,-1,-65.015253895,71,0,0.25
"[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25
"[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25
"[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25
"[M-H-C5H12]-",1,-1,-73.10117642,75,0,0.25
"[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25
"[M-H-C4H10O]-",1,-1,-75.08044098,77,0,0.25
"[M-H-C6H6]-",1,-1,-79.05422621,78,0,0.25
"[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25
"[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25
"[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25
"[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25
"[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25
"[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25
"[M-H-HI]-",1,-1,-128.919574035,85,0,0.25
"[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25
"[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25
"[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25
"[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25
"[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25
"[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25
"[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25
"[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25
"[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25