Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F24%3A39922030" target="_blank" >RIV/00216275:25310/24:39922030 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0169743924001096?via%3Dihub#ack0010" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0169743924001096?via%3Dihub#ack0010</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chemolab.2024.105169" target="_blank" >10.1016/j.chemolab.2024.105169</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods

Popis výsledku v původním jazyce

LipidQuant 2.1 is a software written in Matlab, which is designed for the high -throughput processing of large lipidomic data sets measured by lipid class separation coupled with quadrupole time -of -flight (QTOF) highresolution mass spectrometry (MS). The software enables the identification of lipid species based on defined mass accuracy. The main focus is on the right lipidomic quantitation using at least one internal standard per lipid class and the implementation of an automated procedure for Type I and Type II isotopic corrections necessary for the determination of accurate molar concentrations, which is not available for the majority of existing software solutions. LipidQuant 2.1 offers three options for peak assignment, visualization of the isotopic pattern, and automated calculation of m/z for various adduct ions. The initial lipidomic database covers 31 lipid classes with more than 2900 lipid species that occur primarily in the human lipidome, but users have the full flexibility to modify and extend the database according to their needs. All algorithms and the detailed user manual are provided. The reliability of LipidQuant 2.1 is demonstrated on a set of more than 250 biological samples measured by ultrahigh -performance supercritical liquid chromatography (UHPSFC) coupled with QTOF-MS.

Název v anglickém jazyce

Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods

Popis výsledku anglicky

LipidQuant 2.1 is a software written in Matlab, which is designed for the high -throughput processing of large lipidomic data sets measured by lipid class separation coupled with quadrupole time -of -flight (QTOF) highresolution mass spectrometry (MS). The software enables the identification of lipid species based on defined mass accuracy. The main focus is on the right lipidomic quantitation using at least one internal standard per lipid class and the implementation of an automated procedure for Type I and Type II isotopic corrections necessary for the determination of accurate molar concentrations, which is not available for the majority of existing software solutions. LipidQuant 2.1 offers three options for peak assignment, visualization of the isotopic pattern, and automated calculation of m/z for various adduct ions. The initial lipidomic database covers 31 lipid classes with more than 2900 lipid species that occur primarily in the human lipidome, but users have the full flexibility to modify and extend the database according to their needs. All algorithms and the detailed user manual are provided. The reliability of LipidQuant 2.1 is demonstrated on a set of more than 250 biological samples measured by ultrahigh -performance supercritical liquid chromatography (UHPSFC) coupled with QTOF-MS.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

<a href="/cs/project/GA21-20238S" target="_blank" >GA21-20238S: Spojení vícerozměrné chromatografie a hmotnostní spektrometrie v kvantitativních přístupech pro detailní charakterizaci lipidomu lidské plazmy</a><br>

Návaznosti

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

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Chemometrics and Intelligent Laboratory Systems

ISSN

0169-7439

e-ISSN

1873-3239

Svazek periodika

251

Číslo periodika v rámci svazku

August 2024

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

105169

Kód UT WoS článku

001260285600001

EID výsledku v databázi Scopus

2-s2.0-85196628686