Table 3 Known compounds used as training set: presence of the molecular ion
Compound | Chemical formula | Molecular ion present | Reconstructed mol. ion |
|---|---|---|---|
\(\text {C}_{{2}}\text {H}_{{6}}\) | \(\text {C}_{{2}}\text {H}_{{6}}\) | Yes | 1 |
\(\text {C}_{{3}}\text {H}_{{8}}\) | \(\text {C}_{{3}}\text {H}_{{8}}\) | Yes | 1 |
\(\text {CH}_{{3}}\)Cl | \(\text {CH}_{{3}}\)Cl | Yes | 1 |
COS | COS | Yes | 1 |
\(\text {NF}_{{3}}\) | \(\text {NF}_{{3}}\) | Yes | 1 |
Benzene | \(\text {C}_{{6}}\text {H}_{{6}}\) | Yes | 1 |
\(\text {CH}_{{2}}\text {Cl}_{{2}}\) | \(\text {CH}_{{2}}\text {Cl}_{{2}}\) | yes | 1 |
HCFC-22 | \(\text {HCF}_{{2}}\)Cl | Yes | 1 |
\(\text {CF}_{{4}}\) | \(\text {CF}_{{4}}\) | \(\text {CF}_{{3}}\) | none |
Toluene | \(\text {C}_{{7}}\text {H}_{{8}}\) | Yes | 1 |
\(\text {CH}_{{3}}\)Br | \(\text {CH}_{{3}}\)Br | Yes | 1 |
HCFC-142b | \(\text {H}_{{3}}\text {C}_{{2}}\text {F}_{{2}}\)Cl | \(\text {H}_{{2}}\text {C}_{{2}}\text {F}_{{2}}\)Cl, \(\text {H}_{{3}}\text {C}_{{2}}\)FCl, \(\text {H}_{{3}}\text {C}_{{2}}\text {F}_{{2}}\) | 1 |
\(\text {SO}_{{2}}\text {F}_{{2}}\) | \(\text {SO}_{{2}}\text {F}_{{2}}\) | Yes | O3FCl |
CFC-13 | \(\text {CF}_{{3}}\)Cl | \(\text {CF}_{{2}}\)Cl, \(\text {CF}_{{3}}\) | 1 |
HCFC-141b | \(\text {H}_{{3}}\text {C}_{{2}}\text {FCl}_{{2}}\) | \(\text {H}_{{2}}\text {C}_{{2}}\text {Cl}_{{2}}\), \(\text {H}_{{3}}\text {C}_{{2}}\)FCl | 2 (1: \(\text {C}_{{2}}\text {H}_{{4}}\)FCl) |
\(\text {CHCl}_{{3}}\) | \(\text {CHCl}_{{3}}\) | Yes | 1 |
CFC-12 | \(\text {CF}_{{2}}\text {Cl}_{{2}}\) | Yes | 1 |
\(\text {C}_{{2}}\text {HCl}_{{3}}\) | \(\text {C}_{{2}}\text {HCl}_{{3}}\) | Yes | 1 |
CFC-11 | \(\text {CFCl}_{{3}}\) | Yes | 1 |
HCFC-124 | \(\text {HC}_{{2}}\text {F}_{{4}}\)Cl | Yes | 1 |
PFC-116 | \(\text {C}_{{2}}\text {F}_{{6}}\) | \(\text {C}_{{2}}\text {F}_{{5}}\) | 1 |
\(\text {CH}_{{3}}\)I | \(\text {CH}_{{3}}\)I | Yes | 1 |
\(\text {SF}_{{6}}\) | \(\text {SF}_{{6}}\) | \(\text {SF}_{{5}}\) | 1 |
Halon-1301 | \(\text {CF}_{{3}}\)Br | Yes | 1 |
\(\text {CCl}_{{4}}\) | \(\text {CCl}_{{4}}\) | \(\text {CCl}_{{3}}\) | 2 (1: \(\text {CHCl}_{{3}}\)) |
CFC-115 | \(\text {C}_{{2}}\text {F}_{{5}}\)Cl | \(\text {C}_{{2}}\text {F}_{{4}}\)Cl, \(\text {C}_{{2}}\text {F}_{{5}}\) | 1 |
\(\text {CCl}_{{2}}\)=\(\text {CCl}_{{2}}\) | \(\text {C}_{{2}}\text {Cl}_{{4}}\) | Yes | 1 |
Halon-1211 | \(\text {CF}_{{2}}\)ClBr | CFClBr, \(\text {CF}_{{2}}\)Br, \(\text {CF}_{{2}}\)Cl | 1 |
CFC-114 | \(\text {C}_{{2}}\text {F}_{{4}}\text {Cl}_{{2}}\) | \(\text {C}_{{2}}\text {F}_{{3}}\text {Cl}_{{2}}\), \(\text {C}_{{2}}\text {F}_{{4}}\)Cl | 1 |
\(\text {CH}_{{2}}\text {Br}_{{2}}\) | \(\text {CH}_{{2}}\text {Br}_{{2}}\) | Yes | 1 |
CFC-113 | \(\text {C}_{{2}}\text {F}_{{3}}\text {Cl}_{{3}}\) | Yes | 1 |
PFC-218 | \(\text {C}_{{3}}\text {F}_{{8}}\) | \(\text {C}_{{3}}\text {F}_{{7}}\) | 1 |
\(\text {SF}_{{5}}\text {CF}_{{3}}\) | \(\text {SF}_{{5}}\text {CF}_{{3}}\) | \(\text {SF}_{{5}}\), \(\text {CF}_{{3}}\) | \(\text {SF}_{{5}}\), \(\text {CF}_{{4}}\) |
PFC-c318 | \(\text {C}_{{4}}\text {F}_{{8}}\) | \(\text {C}_{{3}}\text {F}_{{5}}\) | \(\text {C}_{{3}}\text {F}_{{6}}\) |
Halon-2402 | \(\text {C}_{{2}}\text {F}_{{4}}\text {Br}_{{2}}\) | Yes | 1 |
\(\text {C}_{{6}}\text {F}_{{14}}\) | \(\text {C}_{{6}}\text {F}_{{14}}\) | \(\text {C}_{{5}}\text {F}_{{9}}\) | \(\text {C}_{{4}}\text {F}_{{10}}\) |