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.

Correction Table and Combined Spectra Display
Modifications in the spectra display and correlation table are synchronized. Clicking on a peak in the spectrum results in that cell being highlighted in the table and vice versa.
CMC-se Tools
CMC-se generates structure proposals based on the provided NMR data and additional information like MS fragmentation
Related Information