DA_2DCHROM — a data alignment tool for applications on real GC × GC–TOF samples

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F23%3A43925965" target="_blank" >RIV/60461373:22340/23:43925965 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.researchgate.net/publication/369919612_DA_2DCHROM_-_a_data_alignment_tool_for_applications_on_real_GC_GC-TOF_samples#fullTextFileContent" target="_blank" >https://www.researchgate.net/publication/369919612_DA_2DCHROM_-_a_data_alignment_tool_for_applications_on_real_GC_GC-TOF_samples#fullTextFileContent</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00216-023-04679-7" target="_blank" >10.1007/s00216-023-04679-7</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DA_2DCHROM — a data alignment tool for applications on real GC × GC–TOF samples

Popis výsledku v původním jazyce

Comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC × GC–MS) has great potential foranalyses of complicated mixtures and sample matrices, due to its separation power and possible high resolution. The secondcomponent of the measurement results, the mass spectra, is reproducible. However, the reproducibility of two-dimensionalchromatography is affected by many factors and makes the evaluation of long-term experiments or cross-laboratory collaborationscomplicated. This paper presents a new open-source data alignment tool to tackle the problem of retention timeshifts — with 5 different algorithms implemented: BiPACE 2D, DISCO, MSort, PAM, and TNT-DA, along with Pearson’scorrelation and dot product as optional methods for mass spectra comparison. The implemented data alignment algorithmsand their variations were tested on real samples to demonstrate the functionality of the presented tool. The suitability of eachimplemented algorithm for significantly/non-significantly shifted data was discussed on the basis of the results obtained.For the evaluation of the “goodness” of the alignment, Kolmogorov–Smirnov test values were calculated, and comparisongraphs were generated. The DA_2DChrom is available online with its documentation, fully open-sourced, and the user canuse the tool without the need of uploading their data to external third-party servers.

Název v anglickém jazyce

DA_2DCHROM — a data alignment tool for applications on real GC × GC–TOF samples

Popis výsledku anglicky

Comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC × GC–MS) has great potential foranalyses of complicated mixtures and sample matrices, due to its separation power and possible high resolution. The secondcomponent of the measurement results, the mass spectra, is reproducible. However, the reproducibility of two-dimensionalchromatography is affected by many factors and makes the evaluation of long-term experiments or cross-laboratory collaborationscomplicated. This paper presents a new open-source data alignment tool to tackle the problem of retention timeshifts — with 5 different algorithms implemented: BiPACE 2D, DISCO, MSort, PAM, and TNT-DA, along with Pearson’scorrelation and dot product as optional methods for mass spectra comparison. The implemented data alignment algorithmsand their variations were tested on real samples to demonstrate the functionality of the presented tool. The suitability of eachimplemented algorithm for significantly/non-significantly shifted data was discussed on the basis of the results obtained.For the evaluation of the “goodness” of the alignment, Kolmogorov–Smirnov test values were calculated, and comparisongraphs were generated. The DA_2DChrom is available online with its documentation, fully open-sourced, and the user canuse the tool without the need of uploading their data to external third-party servers.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

<a href="/cs/project/VJ01010123" target="_blank" >VJ01010123: Identifikace pachatele pomocí forenzní analýzy pachových a dotykových stop zajištěných na místě činu</a><br>

Návaznosti

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

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Analytical and Bioanalytical Chemistry

ISSN

1618-2642

e-ISSN

1618-2650

Svazek periodika

415

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

"2641–2651"

Kód UT WoS článku

000967645100002

EID výsledku v databázi Scopus

2-s2.0-85152464583