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Influence of mass resolving power in orbital ion-trap mass spectrometry-based metabolomics

Identifikátory výsledku

  • Kód výsledku v IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F16%3A33159968" target="_blank" >RIV/61989592:15110/16:33159968 - isvavai.cz</a>

  • Výsledek na webu

    <a href="http://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b02319" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b02319</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.analchem.6b02319" target="_blank" >10.1021/acs.analchem.6b02319</a>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

    Influence of mass resolving power in orbital ion-trap mass spectrometry-based metabolomics

  • Popis výsledku v původním jazyce

    Modern separation methods in conjunction with high resolution accurate mass (HRAM) spectrometry can provide an enormous number of features characterized by exact mass and chromatographic behavior. Higher mass resolving power usually requires longer scanning times, and thus fewer data points are acquired across the target peak. This could cause difficulties for quantification, feature detection and deconvolution. The aim of this work was to describe the influence of mass spectrometry resolving power on profiling metabolomics experiments. From metabolic databases (HMDB, LipidMaps, KEGG), a list of compounds (41 474) was compiled and potential adducts and isotopes were calculated (622 110 features). The number of distinguishable masses was calculated for up to 3840k resolution. To evaluate these models, human plasma samples were analyzed by LC-HRMS on an Orbitrap Elite hybrid mass spectrometer (Thermo Fisher Scientific, CA, USA) at resolving power settings of 15k (7.8 Hz) up to a maximum of 480k (1.2 Hz). Software XCMS 1.44, MZmine 2.13.1 and Compound Discoverer 2.0.0.303 were used for evaluation. In plasma samples, the number of detected features increased sharply up to 60k in both positive and negative mode. However, beyond these values, it either flattened out or decreased owing to technical limitations. In conclusion, the most effective mass resolving powers for profiling analyses of metabolite rich bio-fluids on the Orbitrap Elite were around 60 000 - 120 000 FWHM in order to retrieve the highest amount of information. The region between 400 - 800 m/z was influenced the most by resolution.

  • Název v anglickém jazyce

    Influence of mass resolving power in orbital ion-trap mass spectrometry-based metabolomics

  • Popis výsledku anglicky

    Modern separation methods in conjunction with high resolution accurate mass (HRAM) spectrometry can provide an enormous number of features characterized by exact mass and chromatographic behavior. Higher mass resolving power usually requires longer scanning times, and thus fewer data points are acquired across the target peak. This could cause difficulties for quantification, feature detection and deconvolution. The aim of this work was to describe the influence of mass spectrometry resolving power on profiling metabolomics experiments. From metabolic databases (HMDB, LipidMaps, KEGG), a list of compounds (41 474) was compiled and potential adducts and isotopes were calculated (622 110 features). The number of distinguishable masses was calculated for up to 3840k resolution. To evaluate these models, human plasma samples were analyzed by LC-HRMS on an Orbitrap Elite hybrid mass spectrometer (Thermo Fisher Scientific, CA, USA) at resolving power settings of 15k (7.8 Hz) up to a maximum of 480k (1.2 Hz). Software XCMS 1.44, MZmine 2.13.1 and Compound Discoverer 2.0.0.303 were used for evaluation. In plasma samples, the number of detected features increased sharply up to 60k in both positive and negative mode. However, beyond these values, it either flattened out or decreased owing to technical limitations. In conclusion, the most effective mass resolving powers for profiling analyses of metabolite rich bio-fluids on the Orbitrap Elite were around 60 000 - 120 000 FWHM in order to retrieve the highest amount of information. The region between 400 - 800 m/z was influenced the most by resolution.

Klasifikace

  • Druh

    J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

  • CEP obor

    CB - Analytická chemie, separace

  • OECD FORD obor

Návaznosti výsledku

  • Projekt

    Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

  • Návaznosti

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Ostatní

  • Rok uplatnění

    2016

  • Kód důvěrnosti údajů

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Údaje specifické pro druh výsledku

  • Název periodika

    Analytical Chemistry

  • ISSN

    0003-2700

  • e-ISSN

  • Svazek periodika

    88

  • Číslo periodika v rámci svazku

    23

  • Stát vydavatele periodika

    US - Spojené státy americké

  • Počet stran výsledku

    7

  • Strana od-do

    11429-11435

  • Kód UT WoS článku

    000389556900028

  • EID výsledku v databázi Scopus