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  Carbon 13 NMR Prediction Overview




C13 NMR Peak Search and Mixture Analysis

NMRPredict offers the most powerful peak search capabilities on the market today. With the peak search program you can:

  • Import a peak list directly from Mnova or enter peak positions manually
  • Optionally add multiplicity information
  • Set a tolerance. You can set the same tolerance for all peaks or set a different tolerance for each peak
  • Set the minimum number of co-incident lines you want to match
  • Set the minimum and maximum number of peaks to be present in the database entries
  • Run both a line-by-line and a pattern recognition algorithm called SAHO simultaneously. Three hit lists will be returned, one for each search technique and one with only the results common to both searches
  • Results are sorted by the coincidence between the query spectrum and the reference spectrum from the database
  • Results can be displayed one at a time or via a tiled view of the structures
  • Mixtures can also be searched - line-by-line search is a powerful tool for sophisticated mixture analysis
  • If you have built your own databases with the NMRPredict DBA program you can choose to search any combination of commercial and user created databases

Example of a peak search for a pure compound

Example of a peak search for a mixture

Tiled view of structures after a peak search

The structures are sorted according to a hit-quality factor, which is given in the upper left corner, showing the coincidence between your query spectrum and the reference spectrum retrieved from the database.