A sDOE (simple design-of-experiment) approach for parameter optimization in mass spectrometry. Part 1. Parameter selection and interference effects in topdown ETD fragmentation of proteins in a UHR-QTOF instrument. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of The American Society for Mass Spectrometry Année : 2023

A sDOE (simple design-of-experiment) approach for parameter optimization in mass spectrometry. Part 1. Parameter selection and interference effects in topdown ETD fragmentation of proteins in a UHR-QTOF instrument.

Résumé

Design-of-experiment (DOE) approaches, originally conceived by J. Fischer, are widely applied in industry, particularly in the context of production for which have been greatly expended. In a research and development context, DOE can be of great use for method development. Specifically, DOE can greatly speed up instrument parameter optimization by first identifying parameters that are critical to a given outcome, showing parameter interdependency where it occurs, and accelerating optimization of said parameters using matrices of experimental conditions. While DOE approaches have been applied in mass spectrometry experiments, they have so far failed to gain widespread adoption. This could be attributed to the fact that DOE can get quite complex and daunting to the everyday user. Here we make the case that a subset of DOE tools, here after called SimpleDOE (sDOE), can make DOE accessible and useful to the Mass Spectrometry community at large. We illustrate the progressive gains from a purely manual approach to sDOE through a stepwise optimization of parameters affecting the efficiency of top-down ETD fragmentation of proteins on a high-resolution Q-TOF mass spectrometer, where the aim is to maximize sequence coverage of fragmentation events.
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Dates et versions

hal-03871364 , version 1 (20-11-2023)

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Guillaume Gabant, Martin Stekovic, Matej Nemcic, Justine Pinêtre, Martine Cadene. A sDOE (simple design-of-experiment) approach for parameter optimization in mass spectrometry. Part 1. Parameter selection and interference effects in topdown ETD fragmentation of proteins in a UHR-QTOF instrument.. Journal of The American Society for Mass Spectrometry, 2023, 34 (1), pp.27-35. ⟨10.1021/jasms.2c00215⟩. ⟨hal-03871364⟩
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