article Open AccessTop 1% cited
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
BMC Bioinformatics · 2007 · Vol. 8(1) · pp. 105–105
Tobias Kind✉(University of California, Davis)Oliver Fiehn(University of California, Davis)
Abstract
The seven rules enable an automatic exclusion of molecular formulas which are either wrong or which contain unlikely high or low number of elements. The correct molecular formula is assigned with a probability of 98% if the formula exists in a compound database. For truly novel compounds that are not present in databases, the correct formula is found in the first three hits with a probability of 65-81%. Corresponding software and supplemental data are available for downloads from the authors' website.
Metabolomics and Mass Spectrometry StudiesAnalytical Chemistry and ChromatographyMass Spectrometry Techniques and ApplicationsPubChemMass spectrometryChemistryComputer scienceHeuristicAlgorithmData miningDatabaseOrganic chemistryChromatography
MeSH terms
AlgorithmsBiopolymersComputer SimulationModels, ChemicalOrganic ChemicalsMass Spectrometry
Funding
- U.S. Department of Energy
- Battelle
- Helsingin Yliopisto
- University of Bern
- Eastman Chemical Company
- National Institutes of Health
- National Institute of Environmental Health Sciences
- National Center for Research Resources
- Pacific Northwest National Laboratory
Citations
1,182
FWCI
14.34
field-weighted impact
References
53
Percentile
99%
vs. same field & year
Citations per year
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References
Biological applications of fullerenes
Bioorganic & Medicinal Chemistry · 1996 · 634 citations
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Pure and Applied Chemistry · 2003 · 1,011 citations
Database resources of the National Center for Biotechnology Information: update
Nucleic Acids Research · 2003 · 11,003 citations
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