Automating data acquisition affects mass spectrum quality and reproducibility during bacterial profiling using an intact cell sample preparation method with matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry

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Abstract
The use of matrix‐assisted laser desorption/ionization (MALDI) time‐of‐flight mass spectrometry (TOF MS) has emerged as a promising tool to rapidly profile bacteria at the genus and species level and, more recently, at the sub‐species (strain) level. Recently, it has been proposed that the approach can be enhanced with regard to reproducibility and throughput by automating spectrum acquisition; however, effects of automating spectrum acquisition on spectrum quality and reproducibility have not been investigated. Using an intact cell‐based sample preparation method, we directly compared the quality and reproducibility of spectra acquired in a fully automated fashion to those acquired manually by two operators with different levels of experience. While automation tended to increase base peak resolution, other measures of spectrum quality, including signal‐to‐noise (S:N) ratio, data richness, and reproducibility were reduced. Negative effects of automation on the performance of this approach to bacterial profiling may be particularly important during profiling of closely related strains of bacteria that yield very similar spectra. Copyright © 2012 John Wiley & Sons, Ltd.

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