We demonstrate its utility on an example of metabolic profiling of Catharanthus roseus cell cultures. The toolbox has already been utilized in a wide range of applications. Peak lists can be exported into other data analysis programs. Visualization tools enable comparative viewing of data across multiple samples.

Specifically, we developed and implemented a new recursive peak search algorithm and a secondary peak picking method for improving already aligned results, as well as a normalization tool that uses multiple internal standards. This software is a toolbox containing methods for all data processing stages preceding differential analysis: spectral filtering, peak detection, alignment and normalization. We present a software package MZmine that enables differential LC/MS analysis of metabolomics data. One of the major challenges in this domain remains development of better solutions for processing of LC/MS data. broad screening of biomolecular components across multiple samples in order to elucidate the observed phenotypes and discover biomarkers.

In this context, the technology has been increasingly used for differential profiling, i.e. Liquid chromatography coupled to mass spectrometry (LC/MS) has been widely used in proteomics and metabolomics research.

How to upload cdf files to mzmine