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Table 4 Results for number of molecular formulas in ranges < 500, < 1000 and < 2000 Da for elements CHNSOP with maximum valencies (vN = 5, vS = 6, vP = 5) and maximum element counts, last column with element count restrictions from either DNP or Wiley database

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

Mass range (u)

Maximum number of molecular formulas

With element ratio check

With probability check

With probability check + element count restriction

500

2,707,540

1,772,483

729,617

724,270

1000

139,735,355

87,888,303

32,555,050

30,077,741

2000

7,995,776,805

4,926,973,096

1,170,870,061

623,270,049

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BMC Bioinformatics

ISSN: 1471-2105

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