DA_2DCHROM — a data alignment tool for applications on real GC × GC–TOF samples
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
DA_2DCHROM — a data alignment tool for applications on real GC × GC–TOF samples
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
<a href="/en/project/VJ01010123" target="_blank" >VJ01010123: Identification of the perpetrator by forensic analysis of smell and touch traces found at the crime scene</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Analytical and Bioanalytical Chemistry
ISSN
1618-2642
e-ISSN
1618-2650
Volume of the periodical
415
Issue of the periodical within the volume
13
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
"2641–2651"
UT code for WoS article
000967645100002
EID of the result in the Scopus database
2-s2.0-85152464583