March 5 - 8, 2001. New Orleans, LA, USA, Pittcon 2001

Analysis of Combinatorial MS Data Using Automated Molecular Fragmentation Assignment

Antony J. Williams, Vitaly Lashin, Ilya Troitskiy

Abstract

The analysis of combinatorial plate MS data has generally been approached using searching of the molecular mass of the parent ion based upon an input list of expected molecular masses. This approach leaves the analysis open to misinterpretation since any particular molecular mass can of course give rise to many chemical structures. Even when restricted to include particular fragments based on the input starting materials, there are numerous final isomeric structures which can give rise to a match. The primary intention of the Combinatorial Mass Spectrometry technique is for high throughput. For final analysis of products generally a combination of both NMR and MS spectroscopy are applied for structure elucidation. It is suggested that acquisition of MS data using ionization to induce fragmentation does give rise to significantly more data to confirm structure rather than simple molecular mass. Such an approach would be of value if software tools were available which could quickly analyze in a facile manner the experimental fragmentation with that expected for the suggested chemical structure. We introduce here software which provides a means to analyze 96-well plate MS data acquired with fragmentation. The software utilizes rules-based fragmentation algorithms to generate the theoretical mass spectrum and a matching algorithm which compares the experimental and theoretical fragmentation spectra. The connectivity of such tools to an integrated molecular structure handling capability including molecular fragmentation is essential for today's structure-based directives.

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