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Table 6 Single performance of each rule of the seven rules from a total of 696 formulas comprising the elements CHNSOP and Si, calculated from GC-TOF data of sorbitol TMS6

From: Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

Rules for molecular formula filtering

Single application of each rule

1) heuristic restrictions for number of elements

not used (smart H option instead)

2) perform LEWIS and SENIOR check

can remove 420 candidates

3) isotopic pattern filter at 5% error

can remove 668 candidates

isotopic pattern filter at 10% error

can remove 632 candidates

isotopic pattern filter at 20% error

can remove 462 candidates

4) H/C ratio check (hydrogen/carbon ratio)

can remove 56 candidates

5) NOPS ratio check (N, O, P, S/C ratios)

can remove 51 candidates

6) heuristic HNOPS probability check

can remove 180 candidates

7) TMS check

can remove 432 candidates


combined 10 candidates left