Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21240/23:00368428

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10607 - Virology

Projekt

<a href="/cs/project/GA22-06771S" target="_blank" >GA22-06771S: Prostorová metabolomika infekcí centrální nervové soustavy</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

European Journal of Mass Spectrometry

ISSN

1469-0667

e-ISSN

—

Svazek periodika

29

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

102-110

Kód UT WoS článku

000957015700001

EID výsledku v databázi Scopus

2-s2.0-85150892420