Table 1 Known compounds used as training set
Compound | Chemical name | Chemical formula | Monoisotopic molecular mass Da | CAS number |
|---|---|---|---|---|
\(\text {C}_{{2}}\text {H}_{{6}}\) | Ethane | \(\text {C}_{{2}}\text {H}_{{6}}\) | 30.04695 | 74-84-0 |
\(\text {C}_{{3}}\text {H}_{{8}}\) | Propane | \(\text {C}_{{3}}\text {H}_{{8}}\) | 44.06260 | 74-98-6 |
\(\text {CH}_{{3}}\)Cl | Chloromethane | \(\text {CH}_{{3}}\)Cl | 49.99233 | 74-87-3 |
COS | Carbonyl sulphide | COS | 59.96699 | 463-58-1 |
\(\text {NF}_{{3}}\) | Nitrogen trifluoride | \(\text {NF}_{{3}}\) | 70.99828 | 7783-54-2 |
Benzene | Benzene | \(\text {C}_{{6}}\text {H}_{{6}}\) | 78.04695 | 71-43-2 |
\(\text {CH}_{{2}}\text {Cl}_{{2}}\) | Dichloromethane | \(\text {CH}_{{2}}\text {Cl}_{{2}}\) | 83.95336 | 75-09-2 |
HCFC-22 | Chlorodifluoromethane | \(\text {HCF}_{{2}}\)Cl | 85.97348 | 75-45-6 |
\(\text {CF}_{{4}}\) | Tetrafluoromethane | \(\text {CF}_{{4}}\) | 87.99361 | 75-73-0 |
Toluene | Toluene | \(\text {C}_{{7}}\text {H}_{{8}}\) | 92.06260 | 108-88-3 |
\(\text {CH}_{{3}}\)Br | Bromomethane | \(\text {CH}_{{3}}\)Br | 93.94181 | 74-83-9 |
HCFC-142b | 1-chloro-1,1-difluoroethane | \(\text {H}_{{3}}\text {C}_{{2}}\text {F}_{{2}}\)Cl | 99.98913 | 75-68-3 |
\(\text {SO}_{{2}}\text {F}_{{2}}\) | Sulfuryl difluoride | \(\text {SO}_{{2}}\text {F}_{{2}}\) | 101.95871 | 2699-79-8 |
CFC-13 | Chlorotrifluoromethane | \(\text {CF}_{{3}}\)Cl | 103.96406 | 75-72-9 |
HCFC-141b | 1,1-dichloro-1-fluoroethane | \(\text {H}_{{3}}\text {C}_{{2}}\text {FCl}_{{2}}\) | 115.95958 | 1717-00-6 |
\(\text {CHCl}_{{3}}\) | Chloroform | \(\text {CHCl}_{{3}}\) | 117.91438 | 67-66-3 |
CFC-12 | Dichlorodifluoromethane | \(\text {CF}_{{2}}\text {Cl}_{{2}}\) | 119.93451 | 75-71-8 |
\(\text {C}_{{2}}\text {HCl}_{{3}}\) | 1,1,2-trichloroethene | \(\text {C}_{{2}}\text {HCl}_{{3}}\) | 129.91438 | 79-01-6 |
CFC-11 | Trichlorofluoromethane | \(\text {CFCl}_{{3}}\) | 135.90496 | 75-69-4 |
HCFC-124 | 2-chloro-1,1,1,2-tetrafluoroethane | \(\text {HC}_{{2}}\text {F}_{{4}}\)Cl | 135.97029 | 2837-89-0 |
PFC-116 | Perfluoroethane | \(\text {C}_{{2}}\text {F}_{{6}}\) | 137.99042 | 76-16-4 |
\(\text {CH}_{{3}}\)I | Iodomethane | \(\text {CH}_{{3}}\)I | 141.92795 | 74-88-4 |
\(\text {SF}_{{6}}\) | Sulfur hexafluoride | \(\text {SF}_{{6}}\) | 145.96249 | 2551-62-4 |
Halon-1301 | Bromo(trifluoro)methane | \(\text {CF}_{{3}}\)Br | 147.91355 | 75-63-8 |
\(\text {CCl}_{{4}}\) | Tetrachloromethane | \(\text {CCl}_{{4}}\) | 151.87541 | 56-23-5 |
CFC-115 | 1-chloro-1,1,2,2,2-pentafluoroethane | \(\text {C}_{{2}}\text {F}_{{5}}\)Cl | 153.96087 | 76-15-3 |
\(\text {C}_{{2}}\text {Cl}_{{4}}\) | 1,1,2,2-tetrachloroethene | \(\text {C}_{{2}}\text {Cl}_{{4}}\) | 163.87541 | 127-18-4 |
Halon-1211 | Bromochlorodifluoromethane | \(\text {CF}_{{2}}\)ClBr | 163.88400 | 353-59-3 |
CFC-114 | 1,2-dichloro-1,1,2,2-tetrafluoroethane | \(\text {C}_{{2}}\text {F}_{{4}}\text {Cl}_{{2}}\) | 169.93132 | 76-14-2 |
\(\text {CH}_{{2}}\text {Br}_{{2}}\) | Dibromomethane | \(\text {CH}_{{2}}\text {Br}_{{2}}\) | 171.85233 | 74-95-3 |
CFC-113 | 1,1,2-trichloro-1,2,2-trifluoroethane | \(\text {C}_{{2}}\text {F}_{{3}}\text {Cl}_{{3}}\) | 185.90177 | 76-13-1 |
PFC-218 | Perfluoropropane | \(\text {C}_{{3}}\text {F}_{{8}}\) | 187.98723 | 76-19-7 |
\(\text {SF}_{{5}}\text {CF}_{{3}}\) | Pentafluoro(trifluoromethyl)sulfur | \(\text {SF}_{{5}}\text {CF}_{{3}}\) | 195.95930 | 373-80-8 |
PFC-c318 | Octafluorocyclobutane | \(\text {C}_{{4}}\text {F}_{{8}}\) | 199.98723 | 115-25-3 |
Halon-2402 | 1,2-dibromo-1,1,2,2-tetrafluoroethane | \(\text {C}_{{2}}\text {F}_{{4}}\text {Br}_{{2}}\) | 257.83029 | 124-73-2 |
\(\text {C}_{{6}}\text {F}_{{14}}\) | Perfluorohexane | \(\text {C}_{{6}}\text {F}_{{14}}\) | 337.97764 | 355-42-0 |