MS Structure ID Suite streamlines the identification of unknown compounds from complex samples using LC/MS and GC/MS data.
Vendor
ACD Labs
Company Website
MS Structure ID Suite™ offers a replicable workflow for generating and narrowing down structural candidates from complex samples. It deconvolutes complex LC/MS and GC/MS data into individual component traces, searches proprietary and commercial databases for spectral matches, and searches PubChem for accurate-mass and molecular-formula matches. The software narrows down candidate structures by retention time and fragment include/exclude lists. It also auto-assigns predicted structure fragments to mass spectral peaks, and displays the assigned fragments on mass spectra. Users can assemble database search results for a given component and further refine the catalog via elemental composition and structure include/exclude lists. Results can be stored in a searchable database for easy access to relevant information. The software is compatible with various instruments and techniques, supporting over 150 file types and thousands of instruments.
Features & Benefits
- One Deformulation Workflow
- Extracts traces from complex samples and separates co-eluting peaks.
- Identify ‘Known Unknown’ Components
- Searches in-house and commercial databases for spectral matches and evaluates match accuracy.
- Increase Number of Identified Compounds
- Expands compound IDs by using accurate mass and molecular formula to search the PubChem database.
- Focus Large Candidate Lists
- Ranks candidates by predicted LC or GC retention time, or by correspondence between experimental mass spectrum and predicted fragmentation pattern.
- Build on Your Knowledge
- Increases the number of compounds identified quickly by building a database from in-house experimental data.
- Improved analysis of large molecules
- Improved analysis of large molecules through multiply-charged ion fragmentation.
- Improved accuracy of peak areas
- Improved accuracy of peak areas of hyphenated data.
- Improvements to quantitation
- Improvements to quantitation including blank subtraction, normalization of data to internal standards, and remote database capabilities.
- Faster data processing
- Faster data processing of larger target lists.