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Table 7 Numerical values for the obtained runtime on the validation 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

HFC-41

3

0.00098

0

0.00199

0.0748

0.09376

HFC-32

5

0.001

0

0.001

0.14962

0.17655

HFC-152

20

0.00199

0.00198

0.00499

0.48074

0.53358

HFC-152a

22

0.00199

0.00199

0.00598

0.63579

0.70561

HFC-23

5

0.00099

0

0.00299

0.10472

0.13266

HFC-143

33

0.00299

0.00299

0.00698

0.56412

0.64393

HFC-143a

39

0.00499

0.00798

0.00898

1.28358

1.38034

HFC-134

51

0.00499

0.00997

0.01396

0.75513

0.8778

HFC-134a

69

0.00598

0.01396

0.01795

1.15894

1.34445

HFC-125

62

0.00899

0.01297

0.01795

0.31715

0.51916

HFC-245ca

119

0.00897

0.04189

0.05086

1.04231

1.44332

HFC-245fa

204

0.01695

0.10971

0.06982

0.73306

1.49405

HFC-365mfc

356

0.02094

0.40094

0.13765

3.05672

5.10083

HFC-236cb

404

0.02693

0.43587

0.16956

0.91956

3.0124

HFC-236ea

352

0.01995

0.35804

0.13165

0.58447

2.39165

HFC-236fa

157

0.01297

0.06383

0.06148

0.17143

0.85424

HFC-227ea

369

0.02592

0.34808

0.15559

0.49173

2.80308

HFC-43-10mee

3192

0.1516

27.8139

1.71247

1.455

83.46999

HFO-1234yf

184

0.00798

0.08976

0.06084

0.15259

0.72908

HFO-1234ze(E)

153

0.00997

0.04887

0.04488

0.44783

0.87914

HCFO-1233zd(E)

189

0.01296

0.10572

0.07579

0.08976

0.74725

HCBD

790

0.13464

1.53374

0.77896

0.14859

6.21535

TCHFB

3452

0.15757

28.7482

2.01913

0.85859

52.94723

  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