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
${\text{C}}_6{\text{F}}_{14}$	${\text{C}}_6{\text{F}}_{14}$	${\text{C}}_5{\text{F}}_9$	${\text{C}}_4{\text{F}}_{10}$

If the molecular ion is absent, we give the detected maximal fragments instead. Note that several maximal fragments may be detected for one substance. The last column indicates the ranking of the correct molecular ion, if reconstructed by our method, or which molecular ion(s) is (are) reconstructed (if any)