ACD/MS Manager

Key Capabilities

• Import files from all major MS instrument vendors. No more fiddling around with several data formats and software packages. Process data in a consistent manner, and store all of your results in one place, no matter which instrument was used to acquire the data.
  View a list of input formats here.
   
• Extract trace component peaks and reduce noise from LC/MS datasets in seconds. Apply the powerful COmponent Detection Algorithm (CODA) to quickly identify the relevant information in your dataset.
  View technical information about CODA here.
  Want to automatically assign [M+H]⁺ or [M-H]^- for all extracted components? See ACD/IntelliXtract.
   
• Identify differences between datasets quickly and easily. Use COMPARELCMS to find differences between LC/MS traces, or compare and contrast mass spectra with Spectral Subtraction and Spectral Mirroring. Read more about COMPARELCMS here.
   
• Generate possible chemical formulae from the molecular mass. The enhanced Formulae Generator tool contains full periodic table support, isotope labels, and user-defined elements.
   
• Attach chemical structures to spectra, including Markush representations to indicate multiple possible structures for partially elucidated spectra.
   
• Automatically assign molecular fragments. Select the polarity and ionization type (EI, ESI, APCI, FAB, CI, Electron Capture, Deprotonation, or Hydride Attachment) and let the software apply fragmentation rules to assign mass spectral peaks. Compare experimental vs. calculated isotope patterns to evaluate the quality of the fragment assignment.
   
• Automate standard data processing using a macro program. No programming skill is required, as you can easily write the macro program using the processing history of a previously analyzed dataset.
   
• Create databases searchable by structure, substructure, generic (Markush) structure, spectrum, subspectrum, and multiple text fields. Build your own personal library of spectra, or build a company-wide spectral database.
   
• Add chromatograms, NMR, IR, and UV-Vis spectra to your database. Add additional ACD/SpecManager modules to store all of the analytical information about a compound in one place. Link related spectra, analytical curves and chromatograms together, and easily access this data.*
  Read more about the ACD/SpecManager family of products here.
   
• Easily create reports which include mass spectra, chromatograms, structures, tables, images and text. Or, copy-and-paste spectra, structures and tables to Microsoft applications. You can even make a customizable report template to generate standardized reports at the click of a button.

For a detailed list of ACD/MS Manager features, click here.

* Requires additional software modules.