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Mass Spectrometry Software for Comprehensive Unknown Identification and Structure Characterization

Our Most Advanced MS Toolset for Structure Characterization

ACD/MS Structure ID Suite combines all the processing, interpretation, and characterization features available in ACD/MS Workbook Suite with additional tools to expand structure identification and verification for MS data.

Readily identify unknown MS components using an integrated combination of:

  • PubChem database screening (by accurate mass and/or predicted molecular formula)
  • Structural filtering
  • Candidate list ranking by correspondence to measured mass fragmentation patterns and/or retention times.
  • Extract sample peaks, compiling them in the Table of Components for further structure characterization
    Extract sample peaks, compiling them in the Table of Components for further structure characterization
  • Search chemical structure databases using the combination of a component's accurate parent mass and predicted molecular formula
    Search chemical structure databases using the combination of a component's accurate parent mass and predicted molecular formula
  • Assemble database screening results for a given component, and further trim this catalog via structure include and/or exclude lists
    Assemble database screening results for a given component, and further trim this catalog via structure include and/or exclude lists

A Simple and Efficient Workflow for MS Structure Searching and Verification

Filter structure candidates using fragment include/exclude lists
Filter structure candidates using fragment include/exclude lists

Use MS Structure ID Suite to identify potential structures for target masses in a two- or three-step process:

  1. Query the locally installed PubChem structural database using target accurate mass values and/or predicted molecular formulae
  2. Examine structure hit lists, ranked by correspondence of each structure candidate’s predicted fragmentation to the experimental spectrum, and submit substructure include/exclude lists to reduce the number of results
  3. Or, rank structure candidates by estimated LC/MS or GC/MS retention time

Valuable Benefits of MS Structure ID Suite

MS Structure ID Suite represents an invaluable tool for efficient structure identification.

  • Gain access to over 100 million unique structures contained in the PubChem database
  • Generate extensive, unbiased, and relevant structure candidate lists
  • Rank hits according to alignment with target component MS spectra (based on predicted hit fragmentation), or retention time
  • Significantly streamline the process of structure characterization for known unknown MS components
Use the AutoAssignment Tool to calculate hit quality scores, in order to identify the best structure candidate
Use the AutoAssignment Tool to calculate hit quality scores, in order to identify the best structure candidate

Resources for MS Structure ID Suite

eBook
4 Software Strategies to Master Mass Spectrometry

Mass spectrometrists can benefit from informatics solutions that offer advanced GC/MS & LC/MS component characterization functionalities. Read this eBook to learn how ACD/Labs' strategies enable vendor-agnostic data import & interpretation, seamless component extraction & identification, and simple & straightforward data management.
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Movie
How To Video: MS Structure ID Suite

How To Video: MS Structure ID Suite

This video demonstrates how to identify possible structure candidates based on hyphenated data analysis using ACD/MS Structure ID Suite. 2.0min
Play

Poster
Accelerated Deformulation of LC/MS and GC/MS Data through Database Searching

Read how a workflow combining MS Structure ID Suite and MS Workbook Suite can streamline known unknown ID.
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AppNote
A Streamlined Workflow for the Rapid Identification of Unknowns Using the MS Structure ID Add-on within ACD/MS Workbook Suite

Read a case study that details how MS Structure ID Suite characterizes the structure of an unknown LC/MS component.
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Ready to learn more?

Contact us to request a demonstration of our software, or to answer any questions you may have.