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The application of Mass Spectrometry (MS)

Complete Structure Verification

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For even greater confidence in structural assignments, NMR Workbook Suite includes the novel Combined Concurrent Verification (CCV) protocol. By generating and evaluating alternative structures, the software ensures that the assigned structure is indeed the most consistent with your experimental data.

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With the optional ACD/NMR Databases, NMR Workbook Suite enables rapid compound identification through automated spectral searching and matching.

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Knowledge Management—Create Databases of LIVE Spectra with Chemical Context

NMR Workbook Suite offers the unique capability for you to store and search live NMR spectra, which can then be re-examined, re-processed, and re-interpreted to answer new questions—much more than is possible with just an image or archived raw data file.

Workbooks allow you to capture the relationship between structure and spectra, and save the assignments and human interpretation of data. Spectra are, therefore, stored with their chemical context. Data from multiple experiments can be stored together allowing you to retain and reuse the knowledge acquired through each step of a process. Decisions made in a laboratory based on analytical experiments can be stored; providing an invaluable resource. Furthermore, this knowledge can be easily shared with colleagues; providing your organization with a resource to aid future research.

  • Share the specialist’s interpretation of data to provide a better understanding of nmr spectroscopy in your organization
  • Avoid duplication of effort
  • Provide a collaborative platform for scientific research and development

Database records can include multiple spectra, structures, text data, pictures, and links to reports or spreadsheets, and can be searched by a variety of structure, spectral, and text-based parameters.

Automation and Scripting

An array of capabilities for workflow automation and batch handling is part of the software, speeding up routine manual processing operations, automating migration of old data files, or populating spectral databases with predicted properties. Custom integration with other applications, such as LIMS, facilitates workflows and expands laboratory informatics systems with analytical chemistry capabilities.

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Multi-Technique Data Handling

NMR Workbook Suite also offers general processing tools for LC/UV/MS,IR, Raman, optical and other analytical techniques; support for most instrument vendor data formats; and assistance with chemical structure confirmation.