title: Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science.
abstract: The rapid growth of mass spectrometry (MS)-based computer software applications has been fueled by the unprecedented need to capture and analyze MS data and provide the information necessary for decision-making. Shorter timelines and a significantly greater number of samples has resulted in a tremendous focus on streamlined approaches that provide scientists, managers, and executives the capability to readily obtain, or even request, the necessary information that leads to accelerated product development. The generation of analytical data using roboticized high-throughput hardware has produced a bottleneck since data can be generated faster than it can be analyzed. New techniques including MS/MS and accurate mass experiments are feasible only using computers to capture and manage the enormous amounts of data necessary to perform the experiments. Whatever the nature of the experiments conducted, the MS analysis strategy is to extract the appropriate information required for decision-making in as facile a manner as possible. We will review here a survey of the creation of commercial and laboratory specific reference databases and associated searching algorithms and also recent efforts to introduce advancedprocessing and analysis algorithms to the hands of the masses, specifically as an aid to structure elucidation.
authors.affiliation: Advanced Chemistry Development, Toronto, ON, Canada. tony@acdlabs.com
authors.forename: Antony
authors.initials: A
authors.lastname: Williams
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000295:instrumentation / Q000379:methods*; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000295:instrumentation / Q000379:methods*; D012984:Software / Q000639:trends*; D013057:Spectrum Analysis