BMC Bioinformatics

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

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