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NMR Software

CMC-se

Bruker is the developer of the CMC-se Software package for simple structure elucidation, particularly small molecule elucidation.

With its innovative approach, CMC-se accelerates the spectroscopist’s workflow during the elucidation process by automating many of the key analysis and interpretation steps. In combination with Bruker’s AVANCE™ NMR spectrometer product line, CMC-se is the only elucidation tool that integrates high quality NMR data acquisition with sophisticated software analysis. CMC-se further expands its capabilities to full data set structure verification. The use of long range correlations adds an extra layer of confidence, producing results with maximum reliability.

CMC-se supports both structure elucidation as well es structure verification workflows. Usage of 2D correlations significantly improves the confidence of structure verification.

Highlights

  • Simple and efficient structure elucidation of small molecules in drug discovery and natural products research
  • Automates many of the necessary analysis and interpretation steps
  • Seamless integration of NMR acquisition and sophisticated software analysis
  • Unique in class for its robustness, tolerates mistakes in the data by eliminating invalid correlations
  • Flexible interface allows the user to introduce any previous or acquired knowledge about the structure, dramatically decreasing the structure calculation time
  • Enables both accomplished researchers and beginners to expedite the elucidation of unknown substances in diverse pharmaceutical and chemical applications
  • Organizes the data for a molecule into a single project, and provides unique graphical tools for data visualization and interpretation
  • Results are structures with chemical shift assignments and atoms correlations, in electronic format, ready to be reported or exported

CMC-se Classroom

For educational purposes, CMC-se is also available as a Classroom edition. It includes all the functions of the full version, with the exception of automatic structure generation and assignment. In addition, extensive supporting materials and training data sets are available for download.

The Classroom edition is available only for academia, since March 1st 2019 is the CMC-se Classroom license integral part of Topspin for academia.

Advanced reporting and publishing

CMC-se creates an elucidation report with detailed information about the elucidate structure. Additionally, the results may be published in NMReData format  (www.nmredata.org). NMReData is an electronical format designed for publishing and  exchange of assignments between chemical structure and signals in NMR spectra. CMC-se can export the results in this format and even import them. The imported NMReData (or NMR Records) are converted to standard CMC-se project. This simplifies the information exchange and makes new workflows possible.
e.g. the teacher may very easily verify the signal assignment created by students in a practical course  (NMReData functionality is included in the ClassRoom edition)

 

NMReData record verification. All available standard and long-range correlations are displayed. The difference between experimental and predicted C13 chemical shifts is color-coded.

Technical Details

Assisted Workflow

Starting with the molecular sum formula, the CMC-se solution analyzes the molecular structure using a defined protocol of 1D and 2D NMR spectra. The spectra are automatically analyzed, and resulting information is transferred into a correlation table. The correlation table is linked to a unique TopSpin™ window to assist the user in evaluating, if necessary modifying the contents of this table. Additional information such as mass spectrometry fragmentation, or simple evaluation of NMR data can be incorporated into the table.

Using a new, sophisticated structure-determination algorithm, the spectral information is interpreted and structures that are consistent with the data are
proposed. CMC-se ranks the possible structures according to chemical shift predictions, highlighting the most probable structures.

During the elucidation process, several interactive visualization and interpretation tools are available to assist the chemist in determining the unknown structures, allowing the addition of further information to ensure an optimum determination procedure. Once a structural solution has been identified, a report is automatically generated, providing all relevant NMR spectra and assignments with the structure.