I have a library in Bruker’s sbase format which has been built using Bruker software. Is there an easy way to import spectra from this library to a Chenomx NMR Suite compatible library?
8 February 2016 Comments Off on I have a library in Bruker’s sbase format which has been built using Bruker software. Is there an easy way to import spectra from this library to a Chenomx NMR Suite compatible library? FAQ - Compound Libraries
There is no method available to import Bruker sbase data into a Chenomx library. The Chenomx library format is not simply a collection of raw spectra, but rather a collection of mathematical models (called compound signatures). The models are based on raw spectra, but contain additional information that allows calibrating the models to better match experimental line widths, solution pH, ionic strength, and so on. The tutorial sections of the user guide will help you apply this process to your own compounds, but creating new compound signatures cannot readily be automated, as it requires informed human input.
If you have access to the original spectra, you can create your own compound signatures using the Spin Simulator and Compound Builder modules, as described in the user guide tutorials. You can create a ‘quick and dirty’ set of signatures by generating clusters in Compound Builder, but signatures created this way will be significantly less flexible than properly simulated and calibrated signatures in fitting arbitrary spectra. We recommend using them only in limited testing scenarios, and not for production analysis.
Another option is to let us prepare proper compound signatures via contract services. You can send pure samples of the compounds, or spectra that you have acquired, and have us prepare signature files for you to add to your library.