title: Bquant - Novel script for batch quantification of LCMS data.
abstract: Quantitative target analysis by liquid chromatography coupled to mass spectrometry (LCMS) is ubiquitous in environmental, metabolomic and toxicological studies. Targeted LCMS methods are capable of the simultaneous determination of literally hundreds of analytes. Although acquiring of instrumental data is very fast, data post-processing i.e. quantification can be time consuming step (and)or dependent to various commercial software packages. In attempt to facilitate this drawback Wolfram Mathematica script for batch quantification of LCMS data was created. Script works with direct outputs of integration algorithms created by different instrument control software's or custom created outputs. Key benefits of Bquant script are: •simple and automated routine for batch mode quantification•vast improvement in processing time (especially compared to manual interpretation)•data can be quickly re-analysed using different inputs Script was validated on various datasets and some of these were provided as working examples.
authors.affiliation: Ruđer Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia.
authors.forename: Marko
authors.initials: M
authors.lastname: Rožman
authors.affiliation: Catalan Institute for Water Research (ICRA), Carrer Emili Grahit 101, 17003 Girona, Spain.
authors.forename: Mira
authors.initials: M
authors.lastname: Petrović
keywords: Automated routine; Computer script; Computer script for batch quantification of liquid chromatography mass spectrometry data; Data post processing; Emerging contaminants; Liquid chromatography; Mass spectrometry; Metabolites; Quantification