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