Influence of mass resolving power in orbital ion-trap mass spectrometry-based metabolomics
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Influence of mass resolving power in orbital ion-trap mass spectrometry-based metabolomics
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Analytical Chemistry
ISSN
0003-2700
e-ISSN
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Volume of the periodical
88
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
11429-11435
UT code for WoS article
000389556900028
EID of the result in the Scopus database
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