SimLipid A comprehensive informatics tool for characterizing lipids using precursors and product ions data from ...
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SimLipid Ranking & Summary

SimLipid Tags

identifier structural analysis informatics

SimLipid Description

SimLipid, a lipid identification software, analyzes lipid MS, MS/MS and MSE data for lipid structural elucidation and correction of experimental peak intensities for their isotopic overlap. The program accepts experimental MS, MS/MS and MSE data (m/z and intensity values) obtained by mass spectrometry in text, MS Excel, mzData, mzXML and Waters native file format (MSE). The software enables lipid identification and profiling by searching precursors against the known lipid structures available in SimLipid database. Additional information such as lipid ID, lipid abbreviation, systematic name, composition and other database links are also made available for easy reference. Take SimLipid for a test drive to see what it's all about! Main features: Robust Lipid Structure Database: The SimLipid database is a large relational database containing 8 lipid categories viz. Glycerophospholipids, Sphingolipids, Fatty Acyls, Glycerolipids, Sterols, Prenols, Saccharolipids and Polyketides having 21905 lipid species. Other database links include Kyoto Encyclopedia of Genes and Genomes (KEGG), Human Metabolome Database (HMDB), Chemical Entities of Biological Interest (CEBI), PubChem Substance database, LIPIDBANK, and LIPIDAT. The database is continuously being updated. Theoretical fragments of lipids from the categories viz. Glycerophospholipids, Glycerolipids, Prenol Lipids and Saccharolipids are available along with their theoretical masses and corresponding fragment structures. Project Management: SimLipid provides a comprehensive project management, associating lipid analysis results with input profiles and search parameters. You can create any number of projects. The projects can be classified on the basis of a source, lab or research goal. MS Lipid Search: SimLipid enables lipid profiling by searching lipid precursor ion against the known lipid structures available in the SimLipid database for Sphingolipids, Fatty Acyls, Glycerolipids, Sterols, Prenols, Saccharolipids, Polyketides and Glycerophospholipids. Users can perform MS Lipid Search for high resolution data with an error tolerance less than or equal to 20 ppm or 2000 milliDalton (mDa). SimLipid supports , , , , ions in the positive ion mode and , , , , and in the negative ion mode. SimLipid offers an intuitive user interface to perform such lipid data analysis with ease. Lipid Structural Elucidation using MS/MS and MSE Data: SimLipid supports structural elucidation of lipids using MS/MS and MSE data for Glycerophospholipids, Glycerolipids, Prenol Lipids and Saccharolipids. Identified lipids are sorted based on an innovative ranking algorithm that indicates the relative degree of proximity of theoretical lipids with the experimental data. High resolution accurate mass data with error tolerance between 1-20 parts per million (ppm) and 0.1 to 2000 milliDaltons(mDa) can be analyzed. Two dimensional structures of the lipids identified are also displayed. High Throughput Isotopic Peak Correction of Lipid MS Data: Isotope correction of a profile is one of the mandatory steps to facilitate accurate quantitation of lipids from biological mixtures. SimLipid provides a high throughput module to calculate isotope percentages and correct the experimental peak intensities observed for their isotopic overlaps. The corrected intensity values can be exported in spreadsheet compatible .csv and .xls file formats. Mass Spectra Annotation with Identified Lipids SimLipid can annotate mass spectra with the lipids identified for MS, MS/MS as well as MSE data. This helps in interpreting mass spectra by highlighting the experimental m/z values that match those of theoretical lipid structures from the product database. For better lipid characterization, each matched peak can be annotated with either the lipid fragment name or its corresponding lipid chemical formula. The annotated mass spectra can be adjudged/re-sized either to fit on a page or based on the area of interest. A user can zoom in/out into a specific plot location using the mouse cursor or by specifying the m/z range. Further, users can export the annotated spectra as images (in PNG and JPEG formats) that can be included in MS PowerPoint, facilitating information sharing amongst research groups. Generate Report: The user can generate a comprehensive report either in spreadsheet compatible format .csv file, .xls or .html file of the data analysis which have been performed for lab notebook, publication or sharing information with colleagues. For each module, an intuitive interface allows a user to customize the information that would be included in the report. This may include the m/z, delta mass either in mDa, ppm or Da, intensity value, ion mode, lipid abbreviation, lipid ID and molecular structure of the lipid, corrected intensity value after calculating isotopic percentage and/or annotated mass spectra. Database Search: You can also search for a lipid structure of interest by lipid abbreviation/common name, mass, chemical composition or lipid ID.

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