Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F23%3A00571233" target="_blank" >RIV/61388971:_____/23:00571233 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21240/23:00368428
Result on the web
<a href="https://journals.sagepub.com/doi/10.1177/14690667231164766" target="_blank" >https://journals.sagepub.com/doi/10.1177/14690667231164766</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1177/14690667231164766" target="_blank" >10.1177/14690667231164766</a>
Alternative languages
Result language
angličtina
Original language name
Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch
Original language description
Gaussian and exponentially modified Gaussian functions were incorporated into integrating algorithms used by an opensource, cross-platform tool called CycloBranch. The quantitation is demonstrated on bacterial pyoverdines separated by fine isotope features. Using our algorithm, we can separate the m/z values 694.25802 and 694.26731 (a 0.009 Da difference), where the former belongs to the most intense peak of pyoverdine D (PvdD), and the latter to the second most intense peak of pyoverdine E (PvdE) in the respective isotopic clusters of [M + Fe-H](2+) ions. The areas under chromatographic curves of standards were analyzed for the limit of detection (LOD), limit of quantitation (LOQ), and regression coefficient calculations. The quantitative module returned a LOD and LOQ of 1.4 and 4.3 ng/mL, respectively, for both PvdD and PvdE in human urine. If present and detected in mass spectra, the intensities of user-defined [M+ H](+), [M+ Na](+), [M+ K](+), [M+ Fe-H](2+), or other ion types, can be accumulated and used for quantitation. The quantitation result is returned by CycloBranch in seconds or minutes, contrary to an hours-long manual approach, prone to user-born errors originating from necessary copying among various software environments. Native Bruker, Waters, Thermo, txt, mgf, mzML, and mzXML data formats are supported in CycloBranch, which is freely available at https://ms.biomed.cas.cz/cyclobranch.
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
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OECD FORD branch
10607 - Virology
Result continuities
Project
<a href="/en/project/GA22-06771S" target="_blank" >GA22-06771S: Spatial metabolomics in central nervous system infections</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
European Journal of Mass Spectrometry
ISSN
1469-0667
e-ISSN
—
Volume of the periodical
29
Issue of the periodical within the volume
2
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
102-110
UT code for WoS article
000957015700001
EID of the result in the Scopus database
2-s2.0-85150892420