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

• Published in: Chemometrics and intelligent laboratory systems 2024-08, Vol.251, p.105169, Article 105169
• Main Authors: Chocholoušková, Michaela, Vivó-Truyols, Gabriel, Wolrab, Denise, Jirásko, Robert, Antonelli, Michela, Peterka, Ondřej, Vaňková, Zuzana, Holčapek, Michal
• Format: Article
• Language: English
• Subjects: High-resolution mass spectrometry; Isotopic correction; Lipid class separation; Lipidomics; Lipidomics software; Quantitation
• ISSN: 0169-7439; 1873-3239
• DOI: 10.1016/j.chemolab.2024.105169

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) high-resolution 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. •Open-source lipidomics software.•Identification and quantification of lipidomic data measured by lipid class separation coupled with full scan QTOF high-resolution MS.•Quantitation includes Type I and Type II isotopic corrections calculated using nonnegative regression.