Development of data-independent acquisition workflows for metabolomic analysis on a quadrupole-orbitrap platform

Zhou, Juntuo; Li, Yuhua; Chen, Xi; Zhong, Liang; Yin, Yuxin

doi:10.1016/j.talanta.2016.11.048

Cited by 66 publications

(61 citation statements)

References 26 publications

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“…[28][29][30][31] Often, a development of a targeted analysis method only includes a few metabolites of interest because chemical standards can be expensive and the method installation is time consuming. [28][29][30][31] Often, a development of a targeted analysis method only includes a few metabolites of interest because chemical standards can be expensive and the method installation is time consuming.…”

Section: Introductionmentioning

confidence: 99%

“…Biocrates (Innsbruck, Austria) has commercially available kits for the targeted measurement of metabolites from several chemical classes; however, the kits are expensive and do not cover metabolites from groups such as organic acids or bile acids. 29,30,35 The aim of the current project was the systematic evaluation of different analytical strategies for an untargeted metabolomics workflow. 34 Sequential window acquisition of all theoretical fragment-ion spectra (SWATH) has medium sized m/z windows (usually 20-35 Da) and is stepped continuously across the whole mass range of interest.…”

Section: Introductionmentioning

confidence: 99%

“…In metabolomics, there are different method approaches available for targeted as well as untargeted applications. [28][29][30][31] Often, a development of a targeted analysis method only includes a few metabolites of interest because chemical standards can be expensive and the method installation is time consuming. Biocrates (Innsbruck, Austria) has commercially available kits for the targeted measurement of metabolites from several chemical classes; however, the kits are expensive and do not cover metabolites from groups such as organic acids or bile acids.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Analytical considerations for (un)‐targeted metabolomic studies with special focus on forensic applications

Boxler

Schneider

Kræmer

et al. 2018

Drug Testing and Analysis

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Over the past few years, the interest in metabolomics has increased in various fields including forensic toxicology. Forensic analysis typically requires a high degree of accuracy, which is often a problem in metabolomics applications. We aimed for a systematic evaluation of different analytical considerations of a metabolomics workflow allowing a targeted approach within an untargeted setup. Samples with 69 metabolites from different chemical classes were qualitatively and quantitatively analyzed on a high resolution quadrupole time of flight mass spectrometer coupled to liquid chromatography (UHPLC-QTOF). Three issues were addressed: (a) Two different approaches on "blind matrix" a simulated body fluid (SBF) and plasma-filtrate, were tested for calibration samples; (b) comparison of two different HPLC columns, reverse-phase (RP) and hydrophilic interaction chromatography (HILIC); and (c) comparison of three different acquisition modes (TOF-MS, information dependent data acquisition (IDA), and sequential window acquisition of all theoretical fragment-ion spectra (SWATH). Samples were measured repeatedly for method comparison based on sensitivity, accuracy, precision, and detection robustness. The blind matricesshowed similar accuracy for most analytes, while SBF provided an easier preparation with satisfying results. To cover a wide part of the human metabolome, a combination of RP and HILIC showed the best results. The different scan modes performed equally regarding metabolite quantification while TOF-MS was more sensitive but lacked MS/MS spectra generation. IDA and SWATH files were aligned to various databases where IDA showed good MS/MS spectra matches. SWATH seemed to be beneficial in detection rate but was incompatible with many important software tools in metabolomics.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Analytical considerations for (un)‐targeted metabolomic studies with special focus on forensic applications

Boxler

Schneider

Kræmer

et al. 2018

Drug Testing and Analysis

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“…5 Drug testing in biological matrices relies on blood, urine, oral fluid, and hair but also tissue analysis in post-mortem cases. DDA includes a full-scan analysis within a defined range of m/z, with a fragmentation of ions having intensity over a specified threshold.…”

Section: Introductionmentioning

confidence: 99%

“…However, it produces complex MS2 spectra and requires data processing software equipped with deconvolution algorithms to reveal MS2 spectra for each precursor. 5 Drug testing in biological matrices relies on blood, urine, oral fluid, and hair but also tissue analysis in post-mortem cases. The exploration time of drug exposure in blood and oral fluid is usually 24 hours and in urine up to three days.…”

Section: Introductionmentioning

confidence: 99%

Development of a sensitive untargeted liquid chromatography–high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances

Fabresse

Larabi

Stratton³

et al. 2018

Drug Testing and Analysis

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Untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) techniques have become indispensable tools for systematic toxicological analysis. They allow the research of an almost unlimited number of drugs within a single analytical cycle, but shared mass spectra libraries are still missing to identify newly marketed compounds, along with defined analytical procedures. This article describes the optimization, validation, and application of an untargeted screening method devoted to hair analysis using data-dependent analysis (DDA) and a shared HRMS database. This method used an ultra-high performance liquid chromatography coupled to a benchtop Orbitrap. Raw MS data were processed with Compound Discoverer software coupled to the mzCloud™ library. Optimizations were performed on blank hair spiked with 19 analytes having different physical and chemical properties. To validate the effectiveness of a shared spectra database, 20 compounds spectra were added and then retrospectively screened.Sensitivity and reliability were evaluated on 317 compounds of interest in toxicology. The method was then applied to 11 hair samples. The matrix effect range by ion suppression/enhancement was 40%-110%. The method allows the detection of 284 among the 317 screened compounds, including 72 new psychoactive substances (NPS).Lower limit of identification (LLOI) and lower limit of detection (LLOD) were 1 to 1000 pg/mg and 1 to 500 pg/mg, respectively. The method was successfully applied to 11 clinical cases and 144 compounds were identified including 24 NPS including AKB48-5F for the first time in hair. We developed and validated an LC-HRMS untargeted screening of 284 compounds and successfully applied it to 11 real hair samples.

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Fundamentals and Advances of Orbitrap Mass Spectrometry

Hecht

Ščigelová

Eliuk

et al. 2019

Encyclopedia of Analytical Chemistry

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Analytical chemistry has considerably benefited from the developments in the field of mass spectrometry. The high resolution, mass accuracy, and sensitivity offered by modern mass spectrometers have been essential in addressing analytical needs in numerous areas of research as well as in routine laboratory praxis. Orbitrap‐based instruments have established themselves firmly in the field of proteomics, biopharmaceuticals, metabolomics, and metabolite analysis and made an ultra‐high resolution mass spectrometer accessible to most life science laboratories. Moreover, it has gained increased popularity in areas of bioanalysis, lipidomics, doping, as well as in drug and pesticide residue analysis. This article presents the principle of operation of the Orbitrap analyzer, its most recent technological developments and outlook, and it reviews application areas where the Orbitrap analyzers represent the state‐of‐the‐art solution to a multitude of analytical needs.

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Development of data-independent acquisition workflows for metabolomic analysis on a quadrupole-orbitrap platform

Cited by 66 publications

References 26 publications

Analytical considerations for (un)‐targeted metabolomic studies with special focus on forensic applications

Analytical considerations for (un)‐targeted metabolomic studies with special focus on forensic applications

Development of a sensitive untargeted liquid chromatography–high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances

Fundamentals and Advances of Orbitrap Mass Spectrometry

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