Available for ACD/MS Workbook Suite
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 and PubChem databases, 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.
- Local ChemSpider and/or PubChem database installation is queried for structures based on mass
- Results are filtered and ranked based on mass fragments present in the active spectrum
- Results can be further ranked by calculated retention times (requires ACD/ChromGenius install)
Access to ~100 million unique structures in the ChemSpider and PubChem database makes MS Structure ID an invaluable tool in efficient structure idetnification. This tool presents 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.
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