Interpretation of High-throughput Liquid Chromatography Mass Spectrometry Data for Quality Control Analysis and Analytical Method Development

Title: Interpretation of High-throughput Liquid Chromatography Mass Spectrometry Data for Quality Control Analysis and Analytical Method Development

Volume: 8 Issue: 6

Author(s): Bernard K. Choi, Michelle B. Ayer, Sal Siciliano, Jesus Martin, Robert Schwartz and James P. Springer

Affiliation:

Keywords: Liquid chromatography mass spectrometry, quality control, method development, database

Abstract: An approach to rapidly process and interpret high-throughput liquid chromatography mass spectrometry data is presented. This approach applies an in-house developed computer application to process LC-MS report files containing spectral and chromatographic data from four different detectors (i.e. electrospray positive ionization, electrospray negative ionization mass spectrometry, UV absorption, and evaporative light scattering detection). Properties characteristic of detection and chromatographic retention are extracted and populated into a database. Approaches to applying this analytical information database for quality control analysis of ca. 400,000 samples are presented. Compound quality assessment methods employing average purity and detection data fields are compared to methods employing multiple quality control criteria (e.g. detection, purity, retention, and signal to noise). Structural similarity searches were applied with the analytical information database to identify compounds that may be undetectable by electrospray mass spectrometry. In addition, an approach to applying the database to aid in the selection of analytical detection and chromatography conditions for rapid analytical method development is also discussed.

Cite this article as:

Bernard K. Choi , Michelle B. Ayer , Sal Siciliano , Jesus Martin , Robert Schwartz and James P. Springer , Interpretation of High-throughput Liquid Chromatography Mass Spectrometry Data for Quality Control Analysis and Analytical Method Development, Combinatorial Chemistry & High Throughput Screening 2005; 8 (6) . https://dx.doi.org/10.2174/1386207054867300