title: A Data Structure for Rapid Mass Spectral Searching.
abstract: The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection.
authors.affiliation: MathSpec, Inc.
authors.forename: Daniel L
authors.initials: DL
authors.lastname: Sweeney
keywords: identification; mass spectrometry; molecular structure; partitioning; systematic bond-disconnection
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references.pmid: 14710813
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