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Knolhoff AM, Kneapler CN, Croley TR. Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry. Anal Chim Acta. 2019;1066:93-101doi: 10.1016/j.aca.2019.03.032.
Knolhoff, A. M., Kneapler, C. N., & Croley, T. R. (2019). Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry. Analytica chimica acta, 106693-101. https://doi.org/10.1016/j.aca.2019.03.032
Knolhoff, Ann M, et al. "Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry." Analytica chimica acta vol. 1066 (2019): 93-101. doi: https://doi.org/10.1016/j.aca.2019.03.032
Knolhoff AM, Kneapler CN, Croley TR. Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry. Anal Chim Acta. 2019 Aug 20;1066:93-101. doi: 10.1016/j.aca.2019.03.032. Epub 2019 Mar 18. PMID: 31027538.
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Anal Chim Acta. 2019 Aug 20;1066:93-101. doi: 10.1016/j.aca.2019.03.032. Epub 2019 Mar 18.

Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry.

Analytica chimica acta

Ann M Knolhoff, Caitlin N Kneapler, Timothy R Croley

Affiliations

  1. U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition, 5001 Campus Drive, College Park, MD, 20740, USA. Electronic address: [email protected].
  2. U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition, 5001 Campus Drive, College Park, MD, 20740, USA.

PMID: 31027538 DOI: 10.1016/j.aca.2019.03.032

Abstract

Non-targeted small molecule screening methods are used to analyze samples for potential compounds of interest without focusing on specific molecular species. There is great interest in these methods for metabolomic, environmental, forensic, and food safety applications, among others, to determine compounds that are responsible for a particular disease state or the presence of a harmful compound. In order for non-targeted analyses to become standardized and routine, best practices for sample preparation, data collection, and data analysis must be determined. This work focuses on optimizing specific aspects of a non-targeted workflow that utilizes high-resolution mass spectrometry using an Orbitrap instrument coupled to liquid chromatography. Sample preparation, liquid chromatography gradient length, and mass spectrometry resolving power and ionization modes were investigated to determine optimal conditions for detecting and extracting compounds from the data that cover broad molecular and polarity ranges. Infant rice cereal, orange juice, and yogurt with spiked standards were analyzed; food is inherently challenging to analyze due in part to sample complexity and diversity. Of the conditions tested, optimal conditions included a generic sample extraction using acetonitrile, water, and formic acid, a 25 min chromatographic gradient, collecting data in both positive and negative ion modes, and using 70 k resolving power. There are of course tradeoffs associated with each of these options that will be described in detail so that the appropriate conditions can be chosen for the desired application.

Published by Elsevier B.V.

Keywords: Data quality; LC/HR-MS; Liquid chromatography/high-resolution mass spectrometry; Non-targeted screening; Polarity switching; QC; QuEChERS; Quality control; Quick, Easy, Cheap, Effective, Rugged, and Safe; Resolving power; Sample preparation

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