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J Sep Sci 2012 Nov 20 [Epub ahead of print]

Combining targeted and non-targeted data analysis for liquid chromatography/high resolution mass spectrometric analyses

Croley TR, White KD, Wong J, Callahan JH, Musser SM, Antler M, Lashin V, McGibbon GA

Abstract

Increasing importation of food and the diversity of potential contaminants have necessitated more analytical testing of these foods. Historically, mass spectrometric methods for testing foods were confined to monitoring selected ions (SIM or MRM), achieving sensitivity by focusing on targeted ion signals. A limiting factor in this approach is that any contaminants not included on the target list are not typically identified and retrospective data mining is limited. A potential solution is to utilize high resolution mass spectrometry to acquire accurate mass full-scan data. Based on the instrumental resolution, these data can be correlated to the actual mass of a contaminant, which would allow for identification of both target compounds and compounds that are not on a target list (non-targets). The focus of this research was to develop software algorithms to provide rapid and accurate data processing of LC/MS data to identify both targeted and non-targeted analytes. Software from a commercial vendor was developed to process LC/MS data and the results were compared to an alternate, vendor-supplied solution. The commercial software performed well and demonstrated the potential for a fully automated processing solution.


Category: Journal Article
DOI: 10.1002/jssc.201200348
Includes FDA Authors from Scientific Area(s): Food
Entry Created: 2012-11-22
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