Provides quantitation of target compounds (taking into account biological matrix effect) following Mass spectrometry imaging experiments. Quantinetix is a Quantitative Imaging Mass Spectrometry Software which offers normalization to get “real images” and provides concentration of target compounds. It is specially designed to ADMET study, PK/PD study, Toxicity study, In support of Whole Body Autoradiography and Proteomics and Lipidomics studies.
An approach for the quantitation of lipids in LC-MS data. The algorithm obtains its analytical power by two major innovations: (i) a 3D algorithm that confines the peak borders in m/z and time direction and (ii) the use of the theoretical isotopic distribution of an analyte as selection/exclusion criterion. The algorithm is integrated in the Lipid Data Analyzer (LDA) application which additionally provides standardization, a statistics module for results analysis, a batch mode for unattended analysis of several runs and a 3D viewer for the manual verification.
Assists users in automating the detection from tandem mass spectrometry (MS/MS) data. LipidLama is an application which combines mixture modelling and density estimation to filter a set of spectra resulting from analysis performed by the Greazy software, and to remove low quality matches from it. The program is able to set score thresholds and to generate a table of the lipid-spectrum matches.
Helps to discover new lipid molecular species. LipidFinder is a computational workflow which searches three independent online databases to obtain putative identification of lipids, and assigns them to a class based on the LIPID MAPS system. The software quickly distinguishes and quantifies lipid-like features from contaminants, adducts and noise in high resolution liquid chromatography/mass spectrometry (LC/MS) datasets that have been pre-aligned using SIEVE (ThermoFisher) or XCMS.
An interactive 1D NMR spectra processing tool dedicated to metabolomics. The NMRProcFlow open source software provides a complete set of tools for processing and visualization of 1D NMR data, the whole within an interactive interface based on a spectra visualization.