Serves for the automated lipidomics data analysis of both shotgun and liquid chromatography-mass spectrometry (LC-MS) data. Chrombox D consists of a flexible lipid generator that generates all possible molecular formulas for lipid species based on editable lists of fatty acids. This software realizes the following steps: (1) generation of a library of molecular formulas for lipid species that may be present in the analyzed sample; (2) generation of a theoretical mass spectral library of compounds; or (3) import and pretreatment of experimental data.
Allows users to detect compounds by combining information from mass spectra and retention indices. Chrombox Q is a program that can perform deconvolution of overlapping peaks using the alternating least squares principle. In this program, users can find the information about the scanned mass range, that is stored with the spectra.
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.
A high throughput lipid identification tool. SimLipid® accepts experimental MS and MS/MS data, enables lipids profiling by searching precursors against the known lipid structures and elucidates an unknown structure by matching experimental product ions against theoretical fragments of lipids from the database. It also supports LC-MS and LC-MS/ MS high throughput data processing methods providing a platform for further qualitative and quantitative data analysis.
Preprocesses liquid- or gas-chromatography mass spectrometry (LCMS/GCMS) data with a focus on metabolomics or lipidomics applications. cosmiq is an R package that includes the following steps: combining spectra, detecting mz peaks on master spectrum, quantifying masses, retention times (RT) correction, computing the EIC matrix, detecting chromatographic peaks from EIC matrix and quantifying mz/RT features. The software can be integrated with the package xcms as an alternative preprocessing step.
You can access more results by creating a free plan account or unlimited content via a premium account.