Automated high confidence compound identification of electron ionization mass spectra for nontargeted analysis

Bendik, Joseph J.; Kalia, Richa; Sukumaran, Jeet; Richardot, William H.; Hoh, Eunha; Kelley, Scott T.

doi:10.1016/j.chroma.2021.462656

Cited by 7 publications

(2 citation statements)

References 20 publications

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“…Since manual annotation still plays an important role in metabolomics studies, tools with user-friendly interfaces that support customized peak picking, feature template definition, peak alignment, and result visualization are desired [172]. A tool has been developed to facilitate the user's evaluation of the peak annotation [173]. Still, GC×GC-MS has its inherent limitations.…”

Section: Peak Annotationmentioning

confidence: 99%

Application of Comprehensive 2D Gas Chromatography Coupled with Mass Spectrometry in Beer and Wine VOC Analysis

et al. 2023

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To meet consumer demand for fermented beverages with a wide range of flavors, as well as for quality assurance, it is important to characterize volatiles and their relationships with raw materials, microbial and fermentation processes, and the aging process. Sample preparation techniques coupled with comprehensive 2D gas chromatography (GC×GC) and mass spectrometry (MS) are proven techniques for the identification and quantification of various volatiles in fermented beverages. A few articles discuss the application of GC×GC for the measurement of fermented beverage volatiles and the problems faced in the experimental analysis. This review critically discusses each step of GC×GC-MS workflow in the specific context of fermented beverage volatiles’ research, including the most frequently applied volatile extraction techniques, GC×GC instrument setup, and data handling. The application of novel sampling techniques to shorten preparation times and increase analytical sensitivity is discussed. The pros and cons of thermal and flow modulators are evaluated, and emphasis is given to the use of polar-semipolar configurations to enhance detection limits. The most relevant Design of Experiment (DoE) strategies for GC×GC parameter optimization as well as data processing procedures are reported and discussed. Finally, some consideration of the current state of the art and future perspective, including the crucial role of AI and chemometrics.

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Section: Peak Annotationmentioning

confidence: 99%

Application of Comprehensive 2D Gas Chromatography Coupled with Mass Spectrometry in Beer and Wine VOC Analysis

et al. 2023

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“…In Kiefer's study, an LC-HRMS in a data-dependent acquisition mode was used to obtain data in both positive and negative ionization modes to discover new pesticides and their transformation products (Takahashi et al 2018). Though its wide detection coverage and powerful resolution, the NTA method can be challenging from several perspectives, depending on the availability of chemical standards and mass spectra libraries (Bendik et al 2021;Dhungana et al n.d.;Ulrich et al 2019). Besides, NTA methods also suffer from limited sensitivity, complex data processing, and narrow linear range.…”

Section: Hr-ms-based Non-targeted Analysis Of Human Exposomementioning

confidence: 99%

The development of pseudo-SIM/MRM and risk-based screening methods for characterization of human exposome

Yang¹

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GC × GC and computational strategies for detecting and analyzing environmental contaminants

Ieda

Hashimoto

2023

TrAC Trends in Analytical Chemistry

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Automated high confidence compound identification of electron ionization mass spectra for nontargeted analysis

Cited by 7 publications

References 20 publications

Application of Comprehensive 2D Gas Chromatography Coupled with Mass Spectrometry in Beer and Wine VOC Analysis

Application of Comprehensive 2D Gas Chromatography Coupled with Mass Spectrometry in Beer and Wine VOC Analysis

The development of pseudo-SIM/MRM and risk-based screening methods for characterization of human exposome

GC × GC and computational strategies for detecting and analyzing environmental contaminants

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