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

Knolhoff, Ann M.; Kneapler, Caitlin N.; Croley, Timothy R.

doi:10.1016/j.aca.2019.03.032

Cited by 36 publications

(42 citation statements)

References 22 publications

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“…A more standard approach to characterize non‐targeted compounds using Compound Discoverer software is to process data collected using non‐targeted “Top‐N” DDMS2, especially when the unknown compounds are present at higher concentrations. Knolhoff et al demonstrated an automated workflow with data collected using non‐targeted DDMS2 and analyzed in Compound Discoverer to detect a wide range of small molecules in complex food matrices. However, the priority of this study was to show the ability to detect and identify residue‐level targeted analytes of regulatory importance while also collecting data for non‐targeted compounds.…”

Section: Resultsmentioning

confidence: 99%

“…A different approach to collecting MS2 data for non‐targeted compounds is to acquire DDMS2 spectra for ions from the sample that are not on a predefined inclusion list. For example, DDMS2 can be set to acquire MS2 data for the “N” most abundant compounds eluting into the instrument at a given time (“Top N”) . Background ions can be evaluated and put onto an “exclusion list” to increase the likelihood of obtaining MS2 spectra for ions unique to the sample.…”

Section: Introductionmentioning

confidence: 99%

“…For example, DDMS2 can be set to acquire MS2 data for the "N" most abundant compounds eluting into the instrument at a given time ("Top N"). 18 Background ions can be evaluated and put onto an "exclusion list" to increase the likelihood of obtaining MS2 spectra for ions unique to the sample. Because a narrow precursor isolation width is used, the MS2-generated spectra are of high quality.…”

Section: Introductionmentioning

confidence: 99%

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Comparison of data acquisition modes with Orbitrap high‐resolution mass spectrometry for targeted and non‐targeted residue screening in aquacultured eel

Turnipseed

Storey

et al. 2020

Rapid Comm Mass Spectrometry

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Rationale A current trend in monitoring chemical contaminants in animal products is to use high‐resolution mass spectrometry (HRMS). In this study, several HRMS data acquistion modes using Orbitrap MS for simultaneous full‐scan MS in combination with MS2 analysis were evaulated for their effectiveness in detecting and identifying both targeted and non‐targeted veterinary drug residues in aquacultured eel samples. Methods Sample preparation consisted of an acidic acetonitrile extraction with solid‐phase extraction cleanup for analysis using LC/HRMS. Different data acquisition methods, including full‐scan MS with non‐targeted all ion fragmentation (AIF), multiplexed or variable data‐independent analysis (mDIA or vDIA), targeted data‐dependent MS2 (DDMS2), and parallel reaction monitoring (PRM) acquisition, were explored. The methods were evaluated with fortified eel tissue and imported eel samples to determine how many analytes could be detected and identified. Results For non‐targeted data acquisition, the number of analytes detected using DIA methods matched the results obtained by AIF, but the resulting product ion scans were more diagnostic because characteristic ions were predominant in the DIA MS2 spectra. In targeted analysis for a limited list of 68 compounds, full‐scan MS followed by PRM was advantageous compared with DDMS2 because high‐quality MS2 spectra were generated for almost all the analytes at target testing levels. Conclusions For residue screening, AIF has fast MS1 scan speed with adequate detection of product ions but may lead to false positive findings. DIA methods are better suited to monitor for both targeted and non‐targeted compounds because they generate more characteristic MS2 spectra for retrospective library searching. For follow‐up targeted analysis, PRM is prefered over DDMS2 when searching for a limited set of compounds.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Comparison of data acquisition modes with Orbitrap high‐resolution mass spectrometry for targeted and non‐targeted residue screening in aquacultured eel

Turnipseed

Storey

et al. 2020

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

show abstract

“…Sample preparation is not addressed in this review but is of the utmost importance in non-targeted methods and is even more challenging in this context, with the high variability of physicochemical properties of the screened compounds. The impact that sample preparation and instrument parameters on data quality and chemical coverage is illustrated in the study of Knolhoff and co-workers [73].…”

Section: Multi-class Analysismentioning

confidence: 99%

Suitability of High-Resolution Mass Spectrometry for Routine Analysis of Small Molecules in Food, Feed and Water for Safety and Authenticity Purposes: A Review

Gavage

Delahaut

Gillard

2021

Foods

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During the last decade, food, feed and environmental analysis using high-resolution mass spectrometry became increasingly popular. Recent accessibility and technological improvements of this system make it a potential tool for routine laboratory work. However, this kind of instrument is still often considered a research tool. The wide range of potential contaminants and residues that must be monitored, including pesticides, veterinary drugs and natural toxins, is steadily increasing. Thanks to full-scan analysis and the theoretically unlimited number of compounds that can be screened in a single analysis, high-resolution mass spectrometry is particularly well-suited for food, feed and water analysis. This review aims, through a series of relevant selected studies and developed methods dedicated to the different classes of contaminants and residues, to demonstrate that high-resolution mass spectrometry can reach detection levels in compliance with current legislation and is a versatile and appropriate tool for routine testing.

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“…Mostly, a higher number of metabolites can be detected in positive ionization mode, but this can be strongly dependent on the matrix, the chemical and physical properties of the compounds, the detectable analyte coverage as well as the scientific issue, so that no general statement can actually be made in this regard [ 13 ]. Modern MS devices are able to measure simultaneously in one sample run in positive and negative ion modes albeit with limited scan rates [ 34 ].…”

Section: Introductionmentioning

confidence: 99%

Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity

Creydt

Fischer

2020

Molecules

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Experiments based on metabolomics represent powerful approaches to the experimental verification of the integrity of food. In particular, high-resolution non-targeted analyses, which are carried out by means of liquid chromatography-mass spectrometry systems (LC-MS), offer a variety of options. However, an enormous amount of data is recorded, which must be processed in a correspondingly complex manner. The evaluation of LC-MS based non-targeted data is not entirely trivial and a wide variety of strategies have been developed that can be used in this regard. In this paper, an overview of the mandatory steps regarding data acquisition is given first, followed by a presentation of the required preprocessing steps for data evaluation. Then some multivariate analysis methods are discussed, which have proven to be particularly suitable in this context in recent years. The publication closes with information on the identification of marker compounds.

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

Cited by 36 publications

References 22 publications

Comparison of data acquisition modes with Orbitrap high‐resolution mass spectrometry for targeted and non‐targeted residue screening in aquacultured eel

Comparison of data acquisition modes with Orbitrap high‐resolution mass spectrometry for targeted and non‐targeted residue screening in aquacultured eel

Suitability of High-Resolution Mass Spectrometry for Routine Analysis of Small Molecules in Food, Feed and Water for Safety and Authenticity Purposes: A Review

Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity

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