Direct Infusion Mass Spectrometry High Throughput Data Processing
SimLipid offers a comprehensive analysis of mass spectrometry based high-throughput lipidomics data acquired using direct infusion method. The program can directly process raw data files from major MS vendors namely, Waters, Bruker, Agilent, Shimadzu, Thermo, Sciex. High Throughput lipid search can be performed using both MS and MS/MS data. SimLipid annotates mass spectra with the lipids, and fragment ions identified for MS and MS/MS 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. Enhanced and multiple portable reports layouts can be generated using different filter criteria to export analysis results.
Key Features in the workflow:
- Import raw data directly for all major mass spec manufacturing vendors' native data files.
- Visualize raw data, and results in a single workbench view – Total ion chromatogram, mass spectra, identified lipid species corresponding to each MS/MS spectrum, detailed lipid information and annotated MS and MS/MS spectra.
- Perform MS, and MS/MS lipid database search against SimLipid database containing 40, 312 lipid structures and 15,08,293 structure-specific in-silico MS/MS characteristic ions.
- Identify lipids from multiple experimental runs in batch mode- 100,000 MS/MS scans per batch.
- Perform database search for MS/MS scans by selecting multiple adduct ion species facilitating accurate identification of lipids from different categories.
- Filter lipid species based on specific class, or sub-classes.
- Ontology filters e.g., lipid species with even fatty acyls for profiling human whole blood samples.
- Distinguish isobaric lipids based on lipid-specific characteristic ions observed in MS/MS spectra using proximity score.
- Generate reports by exporting result to CSV, MS Excel, and HTML file formats, facilitating downstream statistical analysis.
SimLipid®: Software platform for automating Shotgun, LC-MS and MALDI-MS based high-throughput lipidomics
