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.
Identifies lipids in Liquide Chromatography-Mass Spectometry (LC-MS)/MS-based lipidomics data. LIQUID provides users with the capability to process high throughput data and contains a customizable target library and scoring model per project needs. It provides visualization of multiple lines of spectral evidence for each lipid identification. This allows rapid examination of data for making confident identifications of lipid molecular species.
A data processing tool for the molecular characterization and quantification of lipid species from electrospray mass spectrometry data. LipidView™ Software enables lipid profiling by searching parent- and fragment-ion masses against a lipid fragment database containing over 25,000 entries and reports a numerical and graphical output for various lipid molecular species, lipid classes, fatty acids, and long chain bases. LipidView™ Software streamlines key steps such as automated data processing from template methods, method editing and selection, lipid species identification, comprehensive isotope contribution removal, multiple internal standards-based quantification, visualization and result reporting. Combined with the SCIEX QTRAP or TripleTOF Systems, this complete hardware and software package offers unique data acquisition strategies coupled with automated data processing for lipid profiling.
Finds and integrates peaks in a mass spectrum, matches the peaks with a user-supplied list of expected lipids, corrects for overlap in their isotopic patterns, and quantifies the identified lipid species according to internal standards.
Assembles metabolite features from singleton mass traces. FeatureFinderMetabo is based on a sensitive detection of mass traces, which are then assembled into features based on mass-to-charge spacing, co-elution information, and a support vector machine-based classifier able to identify potential metabolite isotope patterns. The algorithm is not limited to metabolites but is applicable to a wide range of small molecules (e.g. lipidomics, peptidomics), as well as to other separation technologies.
Simplifies automated recognition of lipids from liquid chromatography coupled mass spectrometry (LC-MS) data files acquired with data-dependent full-scan tandem mass spectrometry (MS/MS). LipidMiner can quantify identified lipid molecular species from multiple data files that are generated either from technical replicates of the same sample or from biological replicates of the same type of biospecimen.
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.
Simplifies the understanding of the processes employing MDMS-based shotgun lipidomics. AMDMS-SL can be used for detecting individual lipid molecular species using an individual lipid class. For instance, this tool was applied to identify 24 ion peaks corresponding to 42 precursor-ion (PI) molecular species in the lipid extracts of mouse myocardium as tabulated.