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Table 1 Restrictions for number of elements during formula generation for small molecules based on examination of the DNP and Wiley mass spectral databases. For each element, the higher count was taken for denominating the element restriction rule #1

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

Mass Range [Da]

Library

C max

H max

N max

O max

P max

S max

F max

Cl max

Br max

Si max

< 500

DNP

29

72

10

18

4

7

15

8

5

 
 

Wiley

39

72

20

20

9

10

16

10

4

8

< 1000

DNP

66

126

25

27

6

8

16

11

8

 
 

Wiley

78

126

20

27

9

14

34

12

8

14

< 2000

DNP

115

236

32

63

6

8

16

11

8

 
 

Wiley

156

180

20

40

9

14

48

12

10

15

< 3000

DNP

162

208

48

78

6

9

16

11

8