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

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 co...

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Bibliographic Details
Published in:Analytica chimica acta 2019-08, Vol.1066, p.93-101
Main Authors: Knolhoff, Ann M., Kneapler, Caitlin N., Croley, Timothy R.
Format: Article
Language:English
Subjects:
Acetonitrile
Chromatography
Data analysis
Data collection
Data quality
Food
Food safety
Forensic science
Formic acid
Fruit juices
High resolution
Ionization
Ions
LC/HR-MS
Liquid chromatography
Liquid chromatography/high-resolution mass spectrometry
Mass spectrometry
Mass spectroscopy
Metabolomics
Negative ions
Non-targeted screening
Optimization
Oranges
Organic chemistry
Polarity
Polarity switching
Quality control
QuEChERS
Quick, Easy, Cheap, Effective, Rugged, and Safe
Resolution
Resolving power
Sample preparation
Scientific imaging
Screening
Spectroscopy
Workflow
Yogurt
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Summary: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. [Display omitted] •An extraction using water, acetonitrile, and formic acid yielded the most features.•A 25 min gradient was the best compromise for feature detection and data quality.•The 70 k resolving power setting increased feature detection and data quality.•Polarity switching with 70 k resolution resulted in the best molecular coverage.
ISSN:0003-2670
1873-4324
DOI:10.1016/j.aca.2019.03.032