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
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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
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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
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