'3M_Headspace_CHN','3M_Headspace_CHO','3M_Headspace_CHOF','3M_Headspace_CHON','3M_Headspace_cmpdWave','3M_Headspace_ExactMass','3M_Headspace_MassDefect','3M_Headspace_Other','3M_PortX_cmpdWave','3M_PortX_ExactMass','3M_PortX_MassDefect','3M_Port6_logMean_CHN','3M_Port6_logMean_CHO','3M_Port6_logMean_CHOF','3M_Port6_logMean_CHON','3M_Port6_logMean_Other','3M_Port8_logMean_CHN','3M_Port8_logMean_CHO','3M_Port8_logMean_CHOF','3M_Port8_logMean_CHON','3M_Port8_logMean_Other'
,,,,BH3IO3-,188.92191,-0.078094482,,BH3IO3-,188.92191,-0.078094482,,,,,,,,,,
,,,,CHI2O2-,298.80661,-0.19338989,1.8471869,Br-,78.918297,-0.081703186,,,,,,,,,,1.2158829
,2.4022896,,,CH2IO2-,172.9099,-0.090103149,,BrINO2-,251.8157,-0.18429565,,,,,,,,,,0.79308039
,,,,CH3I2O-,284.8273,-0.17269897,,CFH2O2-,65.003799,0.0037994385,,,,,,,,,,
,,,,CH3I2O2-,300.8222,-0.17779541,,CFH2O3-,80.998703,-0.0012969971,,,,,,,,,,
,,,1.326082,CH4IN2O-,186.9368,-0.063201904,,CFH3IO2-,192.91611,-0.083892822,,,0.76859105,,,,,1.0591531,,
,2.1459725,,,CH4IO2-,174.92551,-0.074493408,,CFH4I2O-,304.8335,-0.16650391,,,,,,,,,,-0.6155557
,,,,CI2N-,279.8121,-0.18789673,-0.62386149,CFO2-,62.988201,-0.011798859,,,,,,,,,,
,,,,C2F2H2INO-,220.9149,-0.085098267,,CF2H3O2-,85.010002,0.010002136,,,,,,,,,,
,,-0.13128658,,C2F2H2IO2-,222.90669,-0.093307495,,CF2H3O3-,101.0049,0.0048980713,,,,,,,,,,
,,,,C2F3HIO2-,240.89729,-0.10270691,,CF2H5I2O-,324.83969,-0.16030884,,,,,,,,,,1.2794772
,-0.46500251,,,C2H2IO3-,200.9048,-0.095199585,,CF3-,68.995201,-0.0047988892,,,,,,,,,,
,,,3.1008029,C2H3INO-,183.9259,-0.07409668,,CHIN-,153.91541,-0.084594727,2.0553548,,,,,3.119463,,,,
,,,0.071643814,C2H4IN2O2-,214.9317,-0.06829834,,CHINO-,169.91029,-0.089706421,,,,2.8477538,,,,,3.3541062,
,2.2136345,,,C2H4IO2-,186.92551,-0.074493408,,CHINS-,185.8875,-0.11250305,,,,,2.7017701,,,,,2.1295993
,1.0293263,,,C2H4IO3-,202.92039,-0.079605103,,CHN2O3-,88.998703,-0.0012969971,,,,,,,,,,
,,,1.1621615,C2H5INO-,185.9415,-0.058502197,,CHO2-,44.997601,-0.0023994446,,,,,,,,,,
,,,1.0465703,C2H5INO2-,201.9364,-0.063598633,,CHO3-,60.9925,-0.0074996948,,,,,,,,,,
,2.3305569,,,C2H6IO2-,188.9411,-0.058898926,,CH2IO2-,172.9099,-0.090103149,,0.75500178,,,,,0.69754636,,,
,,0.7990303,,C3F2H6IO2-,238.9379,-0.062103271,,CH2NO4-,91.998299,-0.001701355,,,,,,,,,,
,,0.21765168,,C3F3H3IO2-,254.9129,-0.087097168,,CH2NO5-,107.9932,-0.0067977905,,,,,,,,,,
,,0.69737488,,C3F3H5IO2-,256.9285,-0.071502686,,CH3I2O-,284.8273,-0.17269897,,,,,,,,,,
,,0.3625038,,C3F4H4IO2-,274.9191,-0.0809021,,CH3O4-,79.002998,0.0029983521,,,,,,,,,,
,,,,C3F5HIO2-,290.8941,-0.105896,,CH4IN2O-,186.9368,-0.063201904,,,,-0.25720507,,,,,-0.43787026,
,,1.6436421,,C3F5H3IO-,276.91479,-0.085205078,,CIN2O2-,198.9005,-0.099502563,,,,,,,,,,2.3167226
,,6.2127314,,C3F6H2IO-,294.9054,-0.094604492,,CIN2O3-,214.8954,-0.104599,,,,,,,,,,2.2985935
,,0.2495057,,C3F6H2IO2-,310.9003,-0.099700928,,CIO3-,186.88921,-0.11079407,,,,,,,,,,0.77603269
,-0.28114605,,,C3H2IO3-,212.9048,-0.095199585,,CI2N-,279.8121,-0.18789673,,,,,,,,,,
,,,,C3H3I2O2-,324.8222,-0.17779541,2.705097,CI2NO-,295.80701,-0.19299316,,,,,,,,,,1.2647597
,,,,C3H3O2-,71.013199,0.013198853,,ClFH-,54.975101,-0.024898529,,,,,,,,,,1.1293375
2.2741244,,,,C3H4IN2-,194.94189,-0.058105469,,ClFI-,180.8718,-0.12820435,,,,,,,,,,-0.24272344
,3.8627379,,,C3H4IO2-,198.92551,-0.074493408,,ClHNO2-,81.969597,-0.030403137,,,,,,,,,,1.5844938
,-0.33610836,,,C3H4IO3-,214.92039,-0.079605103,,ClINO2-,207.8663,-0.13369751,,,,,,,,,,0.61119473
,,,,C3H4IO4-,230.9153,-0.084701538,,ClI2-,288.77789,-0.22210693,,,,,,,,,,1.137028
,,,1.789788,C3H5INO-,197.9415,-0.058502197,,Cl2I-,196.8423,-0.15769958,,,,,,,,,,1.0228441
,,,-0.70720178,C3H5INO3-,229.9313,-0.068695068,,CNS-,57.975201,-0.024799347,,,,,,,,,,1.7513168
,,,,C3H5I2O3-,342.8327,-0.16729736,1.7643726,C2ClH3IO2-,220.8866,-0.11340332,,,,,0.30943906,,,,,0.16694386
,,,,C3H5O3-,89.023697,0.023696899,,C2FH3IO2-,204.91611,-0.083892822,,,-0.24309108,,,,,0.093287729,,
,2.0986831,,,C3H6IO2-,200.9411,-0.058898926,,C2F2H2I-,190.9169,-0.083099365,,,,,,,,,,1.4537101
,1.9771677,,,C3H6IO3-,216.936,-0.063995361,,C2F2H2INO-,220.9149,-0.085098267,,,,,,,,,,
,-0.057560235,,,C3H6IO4-,232.93089,-0.069107056,,C2F2H2IO2-,222.90669,-0.093307495,,,0.44405234,,,,,0.49720606,,
,,,0.50647956,C3H7INO2-,215.952,-0.04800415,,C2F2INO3-,250.8891,-0.11090088,,,,,,1.0313506,1.0313506,1.0313506,,1.0313506
,,,,C3H7O4-,107.0342,0.034202576,,C2F3HIO2-,240.89729,-0.10270691,,,1.2833232,,,,,2.3056808,,
,-0.74243075,,,C3H8IO3-,218.9516,-0.048400879,,C2F3HNO4-,159.9857,-0.014297485,,,,,,,,,,
,,,,C3H8I2N2-,325.87759,-0.12240601,1.9440079,C2F3HNO5-,175.98061,-0.019393921,,,,,,,,,,
,,0.6945051,,C4F6H4IO-,308.92099,-0.07901001,,C2F3H2INO-,239.9133,-0.086700439,,,-0.11675031,,,,,1.9711084,,
,,,,C4F7HIO2-,340.8909,-0.10910034,,C2F3H2O3-,130.9955,-0.0045013428,,,,,,,,,,
1.6363505,1.6363505,1.6363505,1.6363505,C4F7H2INO-,339.90689,-0.093109131,1.6363505,C2F3O2-,112.985,-0.01499939,,,,,,,,,,
,,2.4799268,,C4F8H2IO-,344.90219,-0.097808838,,C2F4HO2-,132.9912,-0.0088043213,,,,,,,,,,
,,1.1542543,,C4F9HIO-,362.89279,-0.10720825,,C2F4H2INO-,258.91171,-0.088287354,,,,,,,,-0.026767982,,-0.026767982
,,,1.082171,C4H4IN3O3-,268.92969,-0.0703125,,C2H2IO3-,200.9048,-0.095199585,,0.32216972,,,,,0.050076358,,,
,,,,C4H4IO3-,226.92039,-0.079605103,,C2H2IO4-,216.8997,-0.10029602,,0.38741338,,,,,0.27050737,,,
,1.0656914,,,C4H4IO4-,242.9153,-0.084701538,,C2H2NO4-,103.9983,-0.001701355,,,,,,,,,,
,,,,C4H5O4-,117.0186,0.018600464,,C2H3INO-,183.9259,-0.07409668,,,,0.30100375,,,,,0.39007142,
1.828452,,,,C4H6IN2-,208.9575,-0.042495728,,C2H3INO2-,199.92081,-0.079193115,,,,-0.18042855,,,,,-0.013349694,
,,,-0.54773766,C4H6IN3O3-,270.94531,-0.0546875,,C2H3O2-,59.013199,0.013198853,,,,,,,,,,
,,,,C4H6IO3-,228.936,-0.063995361,,C2H4IN2O2-,214.9317,-0.06829834,,,,0.14296782,,,,,0.10398199,
,,,,C4H6IO4-,244.93089,-0.069107056,,C2H4IO2-,186.92551,-0.074493408,,-0.46420437,,,,,-0.68061763,,,
,,,-0.22157598,C4H7INO3-,243.9469,-0.053100586,,C2H4IO3-,202.92039,-0.079605103,,1.1093191,,,,,0.85314405,,,
,2.0276775,,,C4H8IO2-,214.9567,-0.043304443,,C2IN2O-,194.90559,-0.094406128,,,,,,,,,2.2042651,
,0.58465379,,,C4H8IO3-,230.9516,-0.048400879,,C2IN2O2-,210.9005,-0.099502563,,,,,,,,,2.7669973,
,-0.21744806,,,C4H8IO4-,246.9465,-0.053497314,,C3FH5IO2-,218.9317,-0.06829834,,,,,,,,,,
,,,-0.47937992,C4H9INO2-,229.96761,-0.032394409,,C3F2IO2Si-,260.86801,-0.13198853,,,,,,,,,,
,2.5897927,,,C4H10IO3-,232.96719,-0.032806396,,C3F3H2O4-,158.9904,-0.0095977783,,,,,,,,,,
,,0.13892548,,C5F3H7IO2-,282.94409,-0.055908203,,C3F4H2IO2-,272.9035,-0.096496582,,,-0.34714815,,,,,-0.12507509,,
,,1.2961438,,C5F7H5IO-,340.92719,-0.072814941,,C3F5HIO2-,290.8941,-0.105896,,,-0.061693601,,,,,0.9682402,,
,,1.2842211,,C5F8H4IO-,358.91779,-0.082214355,,C3F5HIO3-,306.88901,-0.11099243,,,0.23630674,,,,,0.38406223,,
,,,,C5F8H4IO3-,390.90759,-0.092407227,,C3F5HNO5-,225.9774,-0.022598267,,,,,,,,,,
,,,,C5F9HIO2-,390.8877,-0.11230469,,C3F5O2-,162.9818,-0.018203735,,,,,,,,,,
,,2.1664956,,C5F10H2IO-,394.89899,-0.10101318,,C3F6HO2-,182.98801,-0.011993408,,,,,,,,,,
,,,1.4513843,C5H5INO-,221.9415,-0.058502197,,C3F6H2IO2-,310.9003,-0.099700928,,,0.8650592,,,,,3.1705709,,
,0.36791158,,,C5H6IO3-,240.936,-0.063995361,,C3F7O-,184.9837,-0.016296387,,,,,,,,,,
,,,,C5H7INO3-,255.9469,-0.053100586,,C3H2IN3O3-,254.91409,-0.085906982,,,,0.17699991,,,,,0.19885041,
,-0.042431097,,,C5H8IO3-,242.9516,-0.048400879,,C3H2IO3-,212.9048,-0.095199585,,-0.81507313,,,,,-0.44563562,,,
,-0.41506848,,,C5H8IO4-,258.9465,-0.053497314,,C3H3INO-,195.9259,-0.07409668,,,,0.065768994,,,,,0.1209871,
,,,0.98304707,C5H9INO3-,257.96249,-0.037506104,,C3H3INO2-,211.92081,-0.079193115,,,,0.98561859,,,,,0.86050582,
,0.87263018,,,C5H10IO2-,228.97231,-0.027694702,,C3H4IO3-,214.92039,-0.079605103,,0.15240458,,,,,-0.26162937,,,
,0.56251281,,,C5H10IO3-,244.96719,-0.032806396,,C3H4IO4-,230.9153,-0.084701538,,0.4322021,,,,,0.28793627,,,
,,,,C5H10IO6-,292.9519,-0.048095703,,C3H5INO-,197.9415,-0.058502197,,,,-0.071159713,,,,,0.18135168,
,-0.45431787,,,C5H12IO4-,262.97769,-0.02230835,,C3H5INO2-,213.9364,-0.063598633,,,,0.37764743,,,,,0.29178116,
,,1.1378633,,C6F8H6IO-,372.93341,-0.066589355,,C3H5O3-,89.023697,0.023696899,,,,,,,,,,
,,2.0007889,,C6F9H5IO-,390.92401,-0.07598877,,C3H6IO2-,200.9411,-0.058898926,,0.29256138,,,,,0.31601885,,,
,,-0.77167231,,C6F11HIO2-,440.88449,-0.11550903,,C3H6IO3-,216.936,-0.063995361,,0.62728244,,,,,0.57054371,,,
,,3.1617501,,C6F12H2IO-,444.89581,-0.10418701,,C3H6IO4-,232.93089,-0.069107056,,0.24118838,,,,,0.098250203,,,
,,,-0.20248599,C6H5INO3-,265.9313,-0.068695068,,C3H7INO2-,215.952,-0.04800415,,,,-0.76527858,,,,,-0.60964394,
,,,,C6H6IS-,236.9234,-0.076599121,0.72542322,C3H8IO3-,218.9516,-0.048400879,,-0.085372612,,,,,-0.11145645,,,
,0.55593228,,,C6H8IO3-,254.9516,-0.048400879,,C4F6HO4-,226.9778,-0.022201538,,,,,,,,,,
,-0.27503544,,,C6H8IO5-,286.94141,-0.05859375,,C4F6H2IO2-,322.9003,-0.099700928,,,0.1710529,,,,,0.33105356,,
,-0.69873339,,,C6H8IO6-,302.93631,-0.063690186,,C4F6H2IO4-,354.89011,-0.1098938,,,-0.74656713,,,,,0.51538861,,
,-0.58802265,,,C6H10IO4-,272.9621,-0.037902832,,C4F7HIO2-,340.8909,-0.10910034,,,0.5337252,,,,,1.5739496,,
,,,,C6H10IO5-,288.957,-0.042999268,,C4F7HIO3-,356.8858,-0.11419678,,,0.4474901,,,,,0.88722461,,
,,,0.24660368,C6H11INO4-,287.97299,-0.027008057,,C4H2IN2-,204.9263,-0.073699951,0.34644216,,,,,0.19751514,,,,
,0.75689065,,,C6H12IO3-,258.98279,-0.017211914,,C4H3INO2-,223.92081,-0.079193115,,,,0.68483877,,,,,0.52219903,
,,1.0502127,,C7F11H5IO-,440.92081,-0.079193115,,C4H4IO3-,226.92039,-0.079605103,,0.46140429,,,,,0.23730235,,,
,,-0.083034322,,C7F13HIO2-,490.88129,-0.11871338,,C4H4IO4-,242.9153,-0.084701538,,0.13925712,,,,,0.19424863,,,
,,2.4318278,,C7F14H2IO-,494.89261,-0.10739136,,C4H5INO2-,225.9364,-0.063598633,,,,0.78786868,,,,,0.6512751,
,,,,C7H7IN2O3-,293.95001,-0.049987793,,C4H6IO3-,228.936,-0.063995361,,0.26561362,,,,,-0.0061846008,,,
2.1638536,,,,C7H7IN3-,259.96841,-0.031585693,,C4H6IO4-,244.93089,-0.069107056,,0.35746369,,,,,0.2065178,,,
,,,0.26707593,C7H9INO4-,297.9574,-0.042602539,,C4H6IO5-,260.92581,-0.074188232,,0.15062191,,,,,0.053760059,,,
,-0.79340345,,,C7H10IO4-,284.9621,-0.037902832,,C4H8IO2-,214.9567,-0.043304443,,0.33204791,,,,,1.6248108,,,
,,,,C7H10IO5-,300.957,-0.042999268,,C4H8IO3-,230.9516,-0.048400879,,0.51472312,,,,,0.31859982,,,
,-0.47966447,,,C7H12IO4-,286.97769,-0.02230835,,C4H8IO4-,246.9465,-0.053497314,,0.32357237,,,,,0.19912243,,,
,-0.75393438,,,C7H12IO5-,302.9726,-0.027404785,,C5F8HO4-,276.97461,-0.025390625,,,,,,,,,,
,,0.6932826,,C8F15HIO2-,540.87811,-0.12188721,,C5F8H2IO2-,372.89709,-0.10290527,,,0.57847548,,,,,2.0800617,,
,,2.8913541,,C8F16H2IO-,544.8894,-0.1105957,,C5F9HIO2-,390.8877,-0.11230469,,,0.43588287,,,,,0.62529802,,
,,,,C8F17O3S-,498.9296,-0.070404053,0.28538769,C5F9HIO3-,406.8826,-0.11740112,,,0.032056808,,,,,-0.01516644,,
,,,,C8H8IO4-,294.9465,-0.053497314,,C5F9O2-,262.9754,-0.024597168,,,,,,,,,,
,,,,C8H10IO4-,296.9621,-0.037902832,,C5F9O3-,278.97031,-0.029693604,,,,,,,,,,
,,,,C8H10IO5-,312.957,-0.042999268,,C5H4IO3-,238.92039,-0.079605103,,0.43353799,,,,,0.4066025,,,
,,,0.38228589,C8H11INO4-,311.97299,-0.027008057,,C5H5INO2-,237.9364,-0.063598633,,,,0.64968568,,,,,0.59762424,
,0.13768853,,,C8H12IO3-,282.98279,-0.017211914,,C5H6IO4-,256.93091,-0.069091797,,0.22881798,,,,,0.043470781,,,
,,,,C8H12IO4-,298.97769,-0.02230835,,C5H6IO5-,272.92581,-0.074188232,,0.10853548,,,,,-0.056135267,,,
,,,,C8H12IO5-,314.9726,-0.027404785,,C5H7INO3-,255.9469,-0.053100586,,,,-0.093660854,,,,,-0.24916668,
,-0.37034899,,,C8H14IO4-,300.99329,-0.0067138672,,C5H7O3-,115.0393,0.039299011,,,,,,,,,,
,0.67131394,,,C8H16IO4-,303.00891,0.0089111328,,C5H8IO3-,242.9516,-0.048400879,,0.22757597,,,,,0.012110994,,,
,,,,C8H16IO6S-,366.97079,-0.029205322,,C5H8IO4-,258.9465,-0.053497314,,0.23211305,,,,,0.040315021,,,
,1.1492347,,,C8H18IO4-,305.02451,0.024505615,,C5H8IO5-,274.94141,-0.05859375,,0.044805095,,,,,-0.12163462,,,
,1.441274,,,C8H18IO5-,321.01941,0.01940918,,C5H10IO2-,228.97231,-0.027694702,,,,,,,,,,
,,,,C9F16HO3-,460.96689,-0.033111572,,C5H10IO3-,244.96719,-0.032806396,,0.19612835,,,,,0.035377264,,,
,-0.61500812,,,C9H14IO4-,312.99329,-0.0067138672,,C5H10IO6-,292.9519,-0.048095703,,,,,,,,,,
,,,,C9H14IO5-,328.98819,-0.011810303,,C5H12IO2-,230.9879,-0.01210022,,1.4625146,,,,,1.7104743,,,
,0.20331655,,,C9H16IO3-,299.01401,0.014007568,,C6F10HO4-,326.97141,-0.028594971,,,,,,,,,,
,-0.4714404,,,C9H16IO4-,315.00891,0.0089111328,,C6F10HO5-,342.96631,-0.033691406,,,,,,,,,,
,,,,C10F18HO3-,510.96371,-0.0362854,,C6F10H2IO2-,422.89389,-0.10610962,,,0.36787048,,,,,1.1356939,,
,,,,C10H16IO4-,327.00891,0.0089111328,,C6F10H2IO4-,454.8837,-0.11630249,,,-0.20077132,,,,,-0.2020772,,
,-0.63550663,,,C10H18IO3-,313.0296,0.029602051,,C6F11HIO2-,440.88449,-0.11550903,,,1.2385545,,,,,1.1628621,,
,-0.36720914,,,C10H18IO4-,329.02451,0.024505615,,C6F11HIO3-,456.87939,-0.12060547,,,0.70977128,,,,,0.56234878,,
,,,,C11F20HO3-,560.96051,-0.039489746,,C6H5INO2-,249.9364,-0.063598633,,,,0.3479543,,,,,0.31518489,
,,,,C12F22HO3-,610.95728,-0.042724609,,C6H6IN2O-,248.95239,-0.047607422,,,,0.098410957,,,,,0.086027607,
,,,,C13F24HO3-,660.9541,-0.045898438,,C6H6IO4-,268.93091,-0.069091797,,-0.11919431,,,,,-0.30856284,,,
,,,,HINO2-,173.9052,-0.094802856,1.4136004,C6H8IO4-,270.9465,-0.053497314,,0.17909357,,,,,-0.029620137,,,
,,,,HINO3-,189.9001,-0.099899292,,C6H8IO5-,286.94141,-0.05859375,,0.03267872,,,,,-0.16299772,,,
,,,,HIO2-,159.9021,-0.097900391,,C6H8IO6-,302.93631,-0.063690186,,-0.058684941,,,,,-0.20159951,,,
,,,,HI2O-,270.81171,-0.18829346,,C6H10IO3-,256.96719,-0.032806396,,0.062050033,,,,,-0.17184374,,,
,,,,H2IO-,144.91499,-0.085006714,,C6H10IO4-,272.9621,-0.037902832,,0.19962549,,,,,-0.02892991,,,
,,,,H2IO2-,160.9099,-0.090103149,,C6H10IO5-,288.957,-0.042999268,,0.14392425,,,,,-0.1698654,,,
,,,,H2IO5-,208.89461,-0.10539246,1.0012929,C6H12IO2-,242.9879,-0.01210022,,-0.065080225,,,,,0.57263058,,,
,,,,H4IO2-,162.92551,-0.074493408,,C6H20IO4Si3-,366.97079,-0.029205322,,,,,,,,,,
,,,,H4IO3-,178.92039,-0.079605103,,C7F13HIO2-,490.88129,-0.11871338,,,0.76007611,,,,,0.4696205,,
,,,,I-,126.9045,-0.095497131,,C7F13HIO3-,506.87619,-0.12380981,,,-0.19869214,,,,,-0.31040138,,
,,,,IN2-,154.91071,-0.089294434,,C7H6IO2-,248.9411,-0.058898926,,0.28399789,,,,,0.33796549,,,
,,,,IO-,142.8994,-0.1006012,,C7H6IO4-,280.93091,-0.069091797,,0.36072338,,,,,0.26265138,,,
,,,,IO2-,158.8943,-0.10569763,,C7H7INO2-,263.952,-0.04800415,,,,0.14517041,,,,,0.058396086,
,,,,I2-,253.80901,-0.19099426,,C7H8IO4-,282.9465,-0.053497314,,0.19298583,,,,,0.0015210848,,,
,,,,I2NO2-,299.80191,-0.1980896,-0.75433469,C7H10IO4-,284.9621,-0.037902832,,0.098189503,,,,,-0.14516835,,,
,,,,I2O-,269.80389,-0.19610596,,C7H10IO5-,300.957,-0.042999268,,-0.0036791293,,,,,-0.18669154,,,
,,,,I3-,380.7135,-0.28649902,,C7H10IO6-,316.9519,-0.048095703,,-0.055935413,,,,,-0.19778529,,,
,,,,NO3-,61.987801,-0.012199402,,C7H12IO4-,286.97769,-0.02230835,,0.12387303,,,,,-0.17130998,,,
,,,,,,,,C7H12IO5-,302.9726,-0.027404785,,-0.070024051,,,,,-0.23715006,,,
,,,,,,,,C8F12H4IO-,470.91141,-0.088592529,,,0.26547059,,,,,0.4140147,,
,,,,,,,,C8F13H3IO2-,504.89691,-0.10308838,,,0.042892102,,,,,-0.1619855,,
,,,,,,,,C8F13H5INO2S-,552.8877,-0.11230469,,,,,0.22425835,,,,,
,,,,,,,,C8F13H5INO4-,552.9054,-0.094604492,-0.34948021,-0.34948021,-0.34948021,-0.34948021,-0.34948021,,,,,
,,,,,,,,C8F13H5IO-,490.9176,-0.082397461,,,-0.18028285,,,,,,,
,,,,,,,,C8F14HI2O-,632.78931,-0.21069336,,,,,-0.51250976,,,,,
,,,,,,,,C8F14HO4-,426.965,-0.035003662,,,,,,,,,,
,,,,,,,,C8F14HO5-,442.9599,-0.040100098,,,,,,,,,,
,,,,,,,,C8F14HO6-,458.9548,-0.045196533,,,,,,,,,,
,,,,,,,,C8F14H3INO3-,553.89331,-0.10668945,0.73762506,0.73762506,0.73762506,0.73762506,0.73762506,,,,,
,,,,,,,,C8F14H5IO4-,557.9007,-0.099304199,,,-0.22570321,,,,,,,
,,,,,,,,C8F14H8IO4-,560.92407,-0.075927734,,,,,,,,,,
,,,,,,,,C8F15HIO2-,540.87811,-0.12188721,,,-0.14580698,,,,,,,
,,,,,,,,C8F15H2INO2-,555.88898,-0.11102295,0.63699239,0.63699239,0.63699239,0.63699239,0.63699239,,,,,
,,,,,,,,C8F15H6INO2-,559.92023,-0.079772949,-0.032980621,-0.032980621,-0.032980621,-0.032980621,-0.032980621,,,,,
,,,,,,,,C8F15H6INO3-,575.9151,-0.084899902,-0.096036747,-0.096036747,-0.096036747,-0.096036747,-0.096036747,,,,,
,,,,,,,,C8F15H6IO3-,561.91199,-0.088012695,,,-0.3893609,,,,,,,
,,,,,,,,C8F15H8INO4-,593.9256,-0.074401855,0.9215492,0.9215492,0.9215492,0.9215492,0.9215492,,,,,
,,,,,,,,C8F15H8INO5-,609.92047,-0.079528809,-0.14098671,-0.14098671,-0.14098671,-0.14098671,-0.14098671,,,,,
,,,,,,,,C8F17HO3S-,499.93741,-0.062591553,,,,,,,,,,-0.78256917
,,,,,,,,C8H10IO5-,312.957,-0.042999268,,0.13360663,,,,,-0.11436106,,,
,,,,,,,,C8H10IO6-,328.9519,-0.048095703,,0.0029429737,,,,,-0.17231686,,,
,,,,,,,,C8H12IO4-,298.97769,-0.02230835,,0.12172212,,,,,-0.1689039,,,
,,,,,,,,C8H12IO5-,314.9726,-0.027404785,,-0.048502188,,,,,-0.2460648,,,
,,,,,,,,C8H14IO4-,300.99329,-0.0067138672,,0.055556092,,,,,-0.23153841,,,
,,,,,,,,C8H14IO5-,316.98819,-0.011810303,,-0.051971056,,,,,-0.23198113,,,
,,,,,,,,C8H26IO5Si4-,440.98941,-0.0105896,,,,,,,,,,
,,,,,,,,C9F16HO4-,476.96179,-0.038208008,,,,,,,,,,
,,,,,,,,C9F16HO5-,492.9567,-0.043304443,,,,,,,,,,
,,,,,,,,C9F17HIO2-,590.87488,-0.12512207,,,0.39668652,,,,,0.15766807,,
,,,,,,,,C9F17HIO3-,606.86981,-0.13018799,,,0.36811736,,,,,0.097404093,,
,,,,,,,,C9H10IO5-,324.957,-0.042999268,,0.14546813,,,,,-0.12009985,,,
,,,,,,,,C9H14IO4-,312.99329,-0.0067138672,,0.059867293,,,,,-0.26632163,,,
,,,,,,,,C9H14IO5-,328.98819,-0.011810303,,-0.090992816,,,,,-0.26837182,,,
,,,,,,,,C9H16IO4-,315.00891,0.0089111328,,-0.035758357,,,,,-0.26722264,,,
,,,,,,,,C10F10H2IO2-,470.89389,-0.10610962,,,0.23872925,,,,,0.24045914,,
,,,,,,,,C10F18HO4-,526.95862,-0.041381836,,,,,,,,,,
,,,,,,,,C10F18HO5-,542.95349,-0.046508789,,,,,,,,,,
,,,,,,,,C10F18HO6-,558.94843,-0.051574707,,,,,,,,,,
,,,,,,,,C10F19HIO2-,640.8717,-0.1282959,,,0.39025137,,,,,0.20402709,,
,,,,,,,,C10F19HIO3-,656.86658,-0.13342285,,,0.486954,,,,,0.25622836,,
,,,,,,,,C10H12IO6-,354.9675,-0.032501221,,-0.0393227,,,,,-0.26076302,,,
,,,,,,,,C10H14IO4-,324.99329,-0.0067138672,,0.11308754,,,,,-0.21388716,,,
,,,,,,,,C10H14IO6-,356.98309,-0.016906738,,-0.092834644,,,,,-0.28349188,,,
,,,,,,,,C10H16IO4-,327.00891,0.0089111328,,0.008850323,,,,,-0.28901932,,,
,,,,,,,,C10H16IO5-,343.00381,0.0038146973,,-0.076811247,,,,,-0.30068761,,,
,,,,,,,,C10H18IO4-,329.02451,0.024505615,,-0.11805959,,,,,-0.32913792,,,
,,,,,,,,C10H32IO6Si5-,515.008,0.0079956055,,,,,,,,,,
,,,,,,,,C11F20HO4-,576.95538,-0.044616699,,,,,,,,,,
,,,,,,,,C11F20HO5-,592.95032,-0.049682617,,,,,,,,,,
,,,,,,,,C11F21HIO2-,690.86853,-0.13146973,,,0.34514192,,,,,0.18442653,,
,,,,,,,,C11F21HIO3-,706.8634,-0.13659668,,,0.33022714,,,,,0.19631395,,
,,,,,,,,C11H16IO5-,355.00381,0.0038146973,,-0.13134044,,,,,-0.33434504,,,
,,,,,,,,C11H18IO5-,357.01941,0.01940918,,-0.12483714,,,,,-0.34507877,,,
,,,,,,,,C11H20IO4-,343.0401,0.040100098,,-0.085816234,,,,,-0.34161505,,,
,,,,,,,,C12F22HO4-,626.95221,-0.047790527,,,,,,,,,,
,,,,,,,,C12F22HO5-,642.94708,-0.05291748,,,,,,,,,,
,,,,,,,,C12F23HIO2-,740.8653,-0.13470459,,,0.24496448,,,,,0.18857376,,
,,,,,,,,C12F23HIO3-,756.86023,-0.13977051,,,0.33643684,,,,,0.20460252,,
,,,,,,,,C12H12IO4-,346.97769,-0.02230835,,-0.092210017,,,,,0.50783807,,,
,,,,,,,,C12H20IO4-,355.0401,0.040100098,,-0.14859502,,,,,-0.3619428,,,
,,,,,,,,C13F24HO4-,676.94897,-0.051025391,,,,,,,,,,
,,,,,,,,C13F24HO5-,692.94391,-0.056091309,,,,,,,,,,
,,,,,,,,C13F25HIO2-,790.86212,-0.13787842,,,0.15365991,,,,,0.073509358,,
,,,,,,,,C13H25INO3-,370.08731,0.087310791,,,,-0.43014875,,,,,-0.50571263,
,,,,,,,,C14F26HO4-,726.9458,-0.054199219,,,,,,,,,,
,,,,,,,,C14F26HO5-,742.94067,-0.059326172,,,,,,,,,,
,,,,,,,,C16H34IO6Si5-,589.02362,0.023620605,,,,,,,,,,
,,,,,,,,FHI-,146.91071,-0.089294434,,,,,3.1134858,,,,,3.1441607
,,,,,,,,FHNO2-,65.9991,-0.00090026855,,,,,,,,,,
,,,,,,,,FHNO3-,81.994003,-0.0059967041,,,,,,,,,,
,,,,,,,,FH2INO2-,193.91141,-0.088592529,,,,,,,,,,
,,,,,,,,FH2INO3-,209.9063,-0.093704224,,,,,,,,,,
,,,,,,,,FH3IO-,164.9212,-0.078796387,,,,,,,,,,
,,,,,,,,FH3IO2-,180.91611,-0.083892822,,,,,,,,,,
,,,,,,,,FH3IO2Si-,208.89301,-0.10699463,,,,,,,,,,1.7041708
,,,,,,,,FINO2-,191.8958,-0.10420227,,,,,,,,,,0.68027514
,,,,,,,,FI2-,272.8074,-0.19259644,,,,,,,,,,
,,,,,,,,FO2S-,82.960297,-0.039703369,,,,,,,,,,1.32451
,,,,,,,,F2H2I-,166.9169,-0.083099365,,,,,,,,,,
,,,,,,,,F2H2IO-,182.9118,-0.088195801,,,,,,,,,,0.6327095
,,,,,,,,F2H2IOSi-,210.8887,-0.11129761,,,,,,,,,,2.7681234
,,,,,,,,F2H2IO2Si-,226.88361,-0.11639404,,,,,2.3993721,,,,,2.3400109
,,,,,,,,F2H2IO5Si-,274.86829,-0.13171387,,,,,,,,,,
,,,,,,,,F2H2NO2-,86.005302,0.0053024292,,,,,,,,,,
,,,,,,,,F2H2NO5Si-,161.9669,-0.033096313,,,,,,,,,,
,,,,,,,,F2I-,164.90131,-0.098693848,,,,,,,,,,0.3051531
,,,,,,,,F3HIOSi-,228.8793,-0.12069702,,,,,3.1739981,,,,,2.9873018
,,,,,,,,F3HNO4Si-,163.9626,-0.037399292,,,,,,,,,,
,,,,,,,,F3H2-,59.010799,0.010799408,,,,,,,,,,
,,,,,,,,F3H2O2Si-,118.9775,-0.022499084,,,,,,,,,,2.0939825
,,,,,,,,F3OSi-,100.967,-0.032997131,,,,,,,,,,2.300709
,,,,,,,,F3Si-,84.972099,-0.027900696,,,,,,,,,,2.0011823
,,,,,,,,F4HOSi-,120.9732,-0.026802063,,,,,,,,,,1.9119959
,,,,,,,,F4HSi-,104.9783,-0.021697998,,,,,,,,,,2.686235
,,,,,,,,F4H3-,79.016998,0.016998291,,,,,,,,,,
,,,,,,,,F5Si-,122.9689,-0.031097412,,,,,,,,,,1.9200994
,,,,,,,,HINO2-,173.9052,-0.094802856,,,,,2.3855469,,,,,2.9592636
,,,,,,,,HINO3-,189.9001,-0.099899292,,,,,0.30054772,,,,,0.34605917
,,,,,,,,HIO2-,159.9021,-0.097900391,,,,,,,,,,0.22279678
,,,,,,,,HI2O-,270.81171,-0.18829346,,,,,,,,,,
,,,,,,,,HN2O4-,92.993599,-0.006401062,,,,,,,,,,
,,,,,,,,HN2O5-,108.9885,-0.011497498,,,,,,,,,,
,,,,,,,,HN2O6-,124.9834,-0.016601562,,,,,,,,,,
,,,,,,,,HO4S-,96.959503,-0.040496826,,,,,,,,,,2.6001067
,,,,,,,,HO5S-,112.9544,-0.045600891,,,,,,,,,,2.0612891
,,,,,,,,H2IO-,144.91499,-0.085006714,,,,,,,,,,
,,,,,,,,H2IO2-,160.9099,-0.090103149,,,,,,,,,,
,,,,,,,,H2IO4S-,224.8718,-0.12820435,,,,,,,,,,
,,,,,,,,H2IO6-,224.8895,-0.11050415,,,,,,,,,,1.4289665
,,,,,,,,H2NO3-,64.003403,0.00340271,,,,,,,,,,
,,,,,,,,H2NO4-,79.998299,-0.001701355,,,,,,,,,,
,,,,,,,,H4IO2-,162.92551,-0.074493408,,,,,,,,,,
,,,,,,,,H4IO3-,178.92039,-0.079605103,,,,,,,,,,
,,,,,,,,H5O3-,53.023701,0.023700714,,,,,,,,,,
,,,,,,,,H7O4-,71.034203,0.034202576,,,,,,,,,,
,,,,,,,,I-,126.9045,-0.095497131,,,,,,,,,,
,,,,,,,,INOSi-,184.87939,-0.12060547,,,,,1.8734945,,,,,
,,,,,,,,IN2-,154.91071,-0.089294434,,,,,,,,,,
,,,,,,,,IN2O4-,218.8903,-0.10969543,,,,,,,,,,1.4061922
,,,,,,,,IN2O5-,234.88519,-0.11480713,,,,,,,,,,-0.77577996
,,,,,,,,IO-,142.8994,-0.1006012,,,,,,,,,,
,,,,,,,,IO2S-,190.86639,-0.13360596,,,,,3.0866432,,,,,3.024796
,,,,,,,,IO3S-,206.8613,-0.13870239,,,,,2.9800768,,,,,2.9118207
,,,,,,,,I2-,253.80901,-0.19099426,,,,,,,,,,
,,,,,,,,I2NO2-,299.80191,-0.1980896,,,,,,,,,,2.7021964
,,,,,,,,I2O-,269.80389,-0.19610596,,,,,,,,,,
,,,,,,,,I3-,380.7135,-0.28649902,,,,,,,,,,
,,,,,,,,NO2-,45.992901,-0.0070991516,,,,,,,,,,
,,,,,,,,NO3-,61.987801,-0.012199402,,,,,,,,,,
,,,,,,,,NO6S-,141.9446,-0.055404663,,,,,,,,,,
,,,,,,,,O2S-,63.961899,-0.038101196,,,,,,,,,,0.77479374
,,,,,,,,O3S-,79.956802,-0.043197632,,,,,,,,,,2.0691195
,,,,,,,,O4S-,95.951698,-0.048301697,,,,,,,,,,2.1499839
,,,,,,,,O5S-,111.9466,-0.053398132,,,,,,,,,,2.7926974