Skip To Content
MS Structure ID Suite

Our Most Advanced MS Toolset for Structure Characterization

Request a Consultation or Demo

MS Structure ID Suite Overview

Characterize Samples and Identify Unknown Components

Do you often need to identify unknown compounds from complex samples? ACD/MS Structure ID Suite offers a simple, replicable workflow for generating and narrowing down structural candidates.

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

One Deformulation Workflow for All Your Samples

Extract traces from complex samples

  • In two clicks, separate co-eluting peaks by turning your unresolved total ion chromatogram into component extracted ion chromatograms

Identify ‘known unknown’ components

  • Search in-house and commercial databases for spectral matches
  • Evaluate match accuracy with mirror plots and hit-quality indicators

Increase number of identified compounds

  • Don’t have spectra for all the compounds in your sample? Expand the number of compound IDs by using accurate mass and molecular formula to search the PubChem database of > 100 million unique structures

Focus large candidate lists

  • Rank candidates by predicted LC or GC retention time, or by correspondence between experimental mass spectrum and predicted fragmentation pattern

Build on your knowledge

  • Increase the number of compounds you can identify quickly by building a database from in-house experimental data

Assemble database search results for a given component, and further trim this catalog via elemental composition and structure include/exclude lists.

How it Works

Sample Deformulation in 4 Easy Steps

Request a Consultation or Demo

  • 1 Import your data (in any common format).
  • 2 Run the deconvolution and spectral search algorithms to separate components and identify compounds by spectra.
  • 3 Choose a component that remained unidentified after spectral search, and generate a molecular formula for it. Search its mass and molecular formula against more compound libraries.
  • 4 Report your results and upload them to the shared database.
Product Features

Features of MS Structure ID Suite

  • Deconvolute LC/MS and GC/MS total ion chromatograms
    • IntelliXtract algorithm uses unique ion-thread technology to extract components
  • Automatically associate component mass spectra with each extracted peak
  • Detect components present at trace concentrations and distinguish co-eluting peaks
Deployment/Integration Options

Compatible with All Your Instruments and Techniques

We help you put all your data back together again. Your lab probably has MS instruments from many manufacturers, and that’s not counting the NMR, IR, and other analytical equipment. As the leader in vendor-agnostic chemistry software, ACD/Labs partners with dozens of vendors to support > 150 file types and thousands of instruments. So you can use the equipment you need, without worrying about having data in a dozen different formats.

More Reasons to Use MS Structure ID Suite

MS-Based Unknown Characterization

Mass spectrometry is one of the most widely used techniques for unknown characterization. It offers broad applicability, easy integration with separation techniques, and low limits of detection. But digging through the ensuing data is difficult—especially for complex samples.

First, the signals must be separated into different components. Though chromatography can separate peaks, complex samples will often have many co-eluting species, which must be teased apart based on their spectra.

Then each component must be identified, usually by spectral match, though fragmentation pattern can be used if fragmentation is relatively predictable (as for proteins). Components contained in spectral libraries will be identified in this manner. Components with no library spectra won’t produce candidate hits. MS Structure ID deals with these components using formula generation, formula-and-mass search, and filtering via retention time or fragment match.

What's New!

What's New in MS Structure ID v2024

  • Improved analysis of large molecules through multiply-charged ion fragmentation
  • Improved accuracy of peak areas of hyphenated data
  • Improvements to quantitation including blank subtraction, normalization of data to internal standards, and remote database capabilities
  • Faster data processing of larger target lists
Learn More about MS Structure ID Suite