MS Structure ID Suite

Overview

The MS Structure ID Suite is designed for the characterization of samples and identification of unknown components. It provides a streamlined workflow to generate and refine structural candidates from complex LC/MS and GC/MS data.

Key Features

• Deconvolute complex data into individual component traces.
• Search proprietary and commercial databases for spectral matches.
• Utilize PubChem for accurate-mass and molecular-formula matches.
• Narrow down candidate structures using retention time and fragment include/exclude lists.

Benefits

• Identify 'known unknown' components by searching in-house and commercial databases.
• Increase the number of identified compounds using accurate mass and molecular formula searches.
• Rank candidates by predicted retention time or fragmentation pattern correspondence.
• Build a database from in-house experimental data to enhance identification speed.

How it Works

1. Import data in any common format.
2. Run deconvolution and spectral search algorithms to identify compounds by spectra.
3. Generate a molecular formula for unidentified components and search against more libraries.
4. Report results and upload them to a shared database.

Additional Features

• Automatically associate component mass spectra with extracted peaks.
• Detect components at trace concentrations and distinguish co-eluting peaks.
• Screen for known compounds with the IntelliTarget algorithm.
• Use mass and molecular formula to identify 'known unknowns' with the Automated Structure ID workflow.
• Generate molecular formulae from molecular ion mass-to-charge values.
• Search chemical structure databases using accurate parent mass and predicted molecular formula.
• Rank structure candidates by predicted retention time or fragmentation pattern.
• Search against over 100 million unique structures in the PubChem database.

The software supports a wide range of instrument formats, allowing integration with various analytical techniques like NMR and IR. It facilitates the assembly of database search results, trimming catalogs via elemental composition and structure lists, and storing results in a searchable database.

Quantification tools provide curve fitting via linear regression, allowing simultaneous quantification of several compounds and processing of replicate samples. The software also supports customizable reporting and extensive filtering options to tailor results to specific experimental needs.