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BMCBI
2007

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

13 years 3 months ago
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
Background: Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible candidate structures, rules need to be developed to select the most likely and chemically correct molecular formulas. Results: An algorithm for filtering molecular formulas is derived from seven heuristic rules: (1) restrictions for the number of elements, (2) LEWIS and SENIOR chemical rules, (3) isotopic patterns, (4) hydrogen/carbon ratios, (5) element ratio of nitrogen, oxygen, phosphor, and sulphur versus carbon, (6) element ratio probabilities and (7) presence of trimethylsilylated compounds. Formulas are ranked according to their isotopic patterns and subsequently constrained by presence in public chemical databases. The seven rules were developed on 68,237 existing molecular formulas and were validated in four experime...
Tobias Kind, Oliver Fiehn
Added 12 Dec 2010
Updated 12 Dec 2010
Type Journal
Year 2007
Where BMCBI
Authors Tobias Kind, Oliver Fiehn
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