ACD/Labs MS Structure ID—Quickly Search for and Identify Structures

Available for ACD/MS Workbook Suite

ACD/Labs MS Structure ID. Quickly Search for and Identify Structures

ACD/Labs’ mass spectrometry software allows users to extract a wealth of information from experimental data, and helps identify chemical structures. With the MS Structure ID add-on for ACD/MS Workbook Suite, structures can be quickly identified using an integrated combination of the ChemSpider database, structural filtering, and ranking by predicted retention times.

A simple and efficient workflow

With the add-on installed, potential structures are identified in a two- or three-step process.

  • A local ChemSpider database installation is queried for structures based on mass.
  • For relevancy, the results are filtered and ranked based on mass fragments present in the active spectrum.
  • If ACD/ChromGenius is installed, the results can be further ranked by calculated retention times.

Because of the vast amount of data available in the ChemSpider database, MS Structure ID provides an important advantage in identifying structures—presenting an extensive, unbiased and relevant list of structures to researchers. With the intelligent ranking features, the module also helps efficiently identify the structures which best match the experimental data, making ACD/MS Workbook Suite more powerful than ever before.