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Table 2 Known compounds used as validation set

From: Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons

Compound

Chemical name

Chemical formula

Monoisotopic molecular mass Da

CAS number

Kigali Amendment to the Montreal Protocol

HFC-41

fluoromethane

\(\text {CH}_{{3}}\)F

34.021878

593-53-3

HFC-32

difluoromethane

\(\text {CH}_{{2}}\text {F}_{{2}}\)

52.012456

75-10-5

HFC-152

1,2-difluoroethane

\(\text {C}_{{2}}\text {H}_{{4}}\text {F}_{{2}}\)

66.028106

624-72-6

HFC-152a

1,1-difluoroethane

\(\text {C}_{{2}}\text {H}_{{4}}\text {F}_{{2}}\)

66.028106

75-37-6

HFC-23

fluoroform

\(\text {CHF}_{{3}}\)

70.003035

75-46-7

HFC-143

1,1,2-trifluoroethane

\(\text {C}_{{2}}\text {H}_{{3}}\text {F}_{{3}}\)

84.018685

430-66-0

HFC-143a

1,1,1-trifluoroethane

\(\text {C}_{{2}}\text {H}_{{3}}\text {F}_{{3}}\)

84.018685

420-46-2

HFC-134

1,1,2,2-tetrafluoroethane

\(\text {C}_{{2}}\text {H}_{{2}}\text {F}_{{4}}\)

102.009263

359-35-3

HFC-134a

1,1,1,2-tetrafluoroethane

\(\text {C}_{{2}}\text {H}_{{2}}\text {F}_{{4}}\)

102.009263

811-97-2

HFC-125

pentafluoroethane

\(\text {C}_{{2}}\text {HF}_{{5}}\)

119.999841

354-33-6

HFC-245ca

1,1,2,2,3-pentafluoropropane

\(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{5}}\)

134.015491

679-86-7

HFC-245fa

1,1,1,3,3-pentafluoropropane

\(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{5}}\)

134.015491

460-73-1

HFC-365mfc

1,1,1,3,3-pentafluorobutane

\(\text {C}_{{4}}\text {H}_{{5}}\text {F}_{{5}}\)

148.031141

406-58-6

HFC-236cb

1,1,1,2,2,3-hexafluoropropane

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

152.006069

677-56-5

HFC-236ea

1,1,1,2,3,3-hexafluoropropane

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

152.006069

431-63-0

HFC-236fa

1,1,1,3,3,3-hexafluoropropane

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

152.006069

690-39-1

HFC-227ea

1,1,1,2,3,3,3-heptafluoropropane

\(\text {C}_{{3}}\text {HF}_{{7}}\)

169.996647

431-89-0

HFC-43-10mee

1,1,1,2,2,3,4,5,5,5-decafluoropentane

\(\text {C}_{{5}}\text {H}_{{2}}\text {F}_{{10}}\)

251.999682

138495-42-8

HFOs

HFO-1234yf

2,3,3,3-tetrafluoroprop-1-ene

\(\text {H}_{{2}}\text {C}_{{3}}\text {F}_{{4}}\)

114.009263

754-12-1

HFO-1234ze(E)

(E)-1,3,3,3-tetrafluoroprop-1-ene

\(\text {H}_{{2}}\text {C}_{{3}}\text {F}_{{4}}\)

114.009263

29118-24-9

HCFO-1233zd(E)

(E)-1-chloro-3,3,3-trifluoro prop-1-ene

\(\text {H}_{{2}}\text {C}_{{3}}\text {F}_{{3}}\)Cl

129.979712

102687-65-0

Halogenated compounds with high boiling point

HCBD

1,1,2,3,4,4-hexachlorobuta-1,3-diene

\(\text {C}_{{4}}\text {Cl}_{{6}}\)

257.813116

87-68-3

TCHFB

1,2,3,4-tetrachlorohexafluorobutane

\(\text {C}_{{4}}\text {Cl}_{{4}}\text {F}_{{6}}\)

301.865830

375-45-1

  1. Identification and quantification of these 23 compounds has been done by [8, 44, 49, 70]. Present chemical elements: H, C, N, O, F, Cl. Chemical elements used as input for the knapsack algorithm are the same as for the training set: H, C, N, O, F, S, Cl, Br and I. SMILES codes can be found in the Additional file 1