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TopSpin
Newest Version of the Industry Standard Software for NMR
Automated and Faster Analysis in Small Molecule and Biomolecular Research
Structure Elucidation - CMC-se
CMC-se™is a software package for simple and efficient structure elucidation of small molecules. With its innovative approach, CMC-se accelerates the spectroscopist's workflow during the elucidation process by automating many of the necessary processing and interpretation steps. In combination with Bruker’s AVANCE™ NMR spectrometer product line, CMC-se is the only elucidation tool that seamlessly integrates high quality NMR data acquisition and sophisticated software analysis.
Starting Spectra
The TopSpin software includes parameter sets for 1D and 2D NMR data to be used with the CMC-se software package. These parameter sets have been designed to provide high quality data with minimal artifacts to work best with the automated data analysis features of CMC-se.
Combined Spectra Display
- Display all spectra of the project in overlay mode
- Manual peak picking on spectra is possible
- Assists in data interpretation
- Annotations from correlation table are visable on the spectra
Correlation Table
- Automatically generated and populated
- Linked to spectra for easy modification
- Manually add additional or modify existing correlations
- Define functional groups and/or multiplicity information used by structure generator algroithims
- Add additional annotations which are helpful as a book-keeping tool when working iwth the data manually
Fragment Tool
- Includes list of common fragments
- Ability to add user defined fragments or molecular skeletons
- Ability to require or excluded individaual fragments
- Ability to assign nuclei in table to a particular atom in the frament, assisting the structure building process
Structure Evaluation
- Structures are ranked according to chemical shift prediction or user ranking´
- Generated structures are linked to correlation table
- Easy eveluation of individual constraints and all constraints for a given atom
- Atoms color coded according to chemical shift prediction
