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Table 6 Numerical values for the obtained runtime on the training set, in seconds

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

Compound

No. knapsack solutions

Step 1: Knapsack

Step 2: Graph

Step 3: Iso. Enum.

Step 7: Optimisation

Total

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

4

0

0

0.00035

0.58114

0.61831

\(\text {C}_{{3}}\text {H}_{{8}}\)

12

0.00100

0.00103

0.00277

0.93511

1.02196

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

6

0.00100

0

0.00100

0.22414

0.28026

COS

5

0.00175

0

0.00100

0.05579

0.09874

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

11

0.00100

0

0.00089

0.09805

0.11600

Benzene

47

0.00399

0.00798

0.01695

1.36925

1.54867

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

15

0.00739

0.00100

0.00499

0.29121

0.39700

HCFC-22

17

0.00390

0.00100

0.00320

0.23608

0.31227

\(\text {CF}_{{4}}\)

3

0.00068

0

0.00100

0.04567

0.06479

Toluene

106

0.00894

0.03889

0.05063

1.23265

1.67224

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

15

0.00484

0.00100

0.00345

0.06066

0.09972

HCFC-142b

127

0.00697

0.03890

0.03164

3.55514

3.90335

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

16

0.00299

0.00099

0.00399

0.19949

0.23456

CFC-13

9

0.00298

0

0.00099

1.99773

2.02956

HCFC-141b

46

0.00499

0.00603

0.01056

1.52992

1.65464

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

17

0.00939

0.00105

0.00499

0.08471

0.16614

CFC-12

35

0.01390

0.00794

0.01178

0.28523

0.42641

\(\text {C}_{{2}}\text {HCl}_{{3}}\)

66

0.01396

0.01615

0.02093

0.09776

0.30321

CFC-11

44

0.01503

0.00757

0.01496

0.14162

0.30119

HCFC-124

110

0.01198

0.02792

0.02887

0.10436

0.34243

PFC-116

78

0.00891

0.01794

0.02439

0.08703

0.34109

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

45

0.01097

0.00499

0.01476

1.05608

1.17037

\(\text {SF}_{{6}}\)

99

0.00901

0.02990

0.03683

0.05829

0.35405

Halon-1301

39

0.01396

0.00895

0.01894

0.12531

0.26130

\(\text {CCl}_{{4}}\)

23

0.01103

0.00200

0.00470

0.78681

0.86528

CFC-115

183

0.01696

0.11013

0.07779

0.42488

1.15757

\(\text {C}_{{2}}\text {Cl}_{{4}}\)

92

0.06682

0.02865

0.05261

0.09374

0.54953

Halon-1211

78

0.01994

0.01795

0.02094

0.50948

0.73878

CFC-114

358

0.02792

0.36901

0.17453

0.47408

2.15301

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

11

0.02094

0.00047

0.00233

0.06566

0.11770

CFC-113

698

0.06004

1.08788

0.42879

0.61436

4.44405

PFC-218

317

0.01794

0.27526

0.13997

0.06965

2.87218

\(\text {SF}_{{5}}\text {CF}_{{3}}\)

66

0.00698

0.00997

0.01695

0.08213

0.23013

PFC-c318

149

0.01241

0.04537

0.06582

0.09975

0.58743

Halon-2402

1362

0.12367

4.24480

0.78490

0.14161

11.59514

\(\text {C}_{{6}}\text {F}_{{14}}\)

3096

0.09473

23.70908

1.79919

0.21742

76.37336

  1. These values are displayed on Fig. 9. Step 1: knapsack enumeration of fragment formulae. Step 2: graph construction. Step 3: isotopocule enumeration. Step 7: optimisation of multiple isotopocule sets together using lmfit