Many of our users have been asking us for solutions for quantitation, and in particular for concentration and assay calculation. Whilst this is something that more often than not the NMR spectroscopist will do in an organization, many of them tell us that they would really like to give this to the chemists, so that they can calculate concentrations themselves.

However, a continuous challenge for spectroscopists and analytical facilities managers is to keep the software simple for their users, as most synthetic and medicinal chemists don´t want to spend a lot of time learning analytical softwares or carrying out complicated workflows.

This is where the RICA scripting engine in Mnova comes into its own. This is a very powerful engine which allows our users to automate most routine workflows achieving huge interface simplification and time savings.

We have developed a couple of scripts which will allow any user to calculate concentrations with minimum effort and interaction.

• The first script is qNMR_Basic script, which calculates concentration based on an internal reference after being manually given the integral regions of interest by the user.
• The second does something similar, but allows you to compare alternative integration methods (analog integration and GSD) and to use internal or external references.

Below you can watch a video of how these scripts work, and here you can read more about them, or buy them if they interest you.

Also, if you have a specific need to automate further the calculation of concentrations in your organization, get in touch with us. Our Mestrelab Services and Scripting group can implement custom scripts for you to make your life much easier! Just think what you could do, things like batch calculate concentrations or assay strengths for whole libraries, populate your own databases with the results, etc. Think what your ideal workflow would be and get in touch with us to find out if it can be implemented for you!

We plan to build more application oriented scripts such as these ones in the near future so, if you have any ideas of things you would like us to do, please let me know through the comments in the blog or write to support@mestrelab.com.

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