NMR Data on Your Phone or Tablet

NMR Data on Your Phone or Tablet

Author: Veronika Belusa

Carlos Cobas, Isaac Iglesias, and Felipe Seoane, Mestrelab Research, Santiago de Compostela, Spain, have presented an NMR app designed for hand-held and portable touch-controlled devices, such as smartphones and tablets. It quickly visualizes, processes, analyzes, and shares NMR (nuclear magnetic resonance) data on mobile devices.

Apps existing so far are only compatible with the iPad platform. They apply basic processing and analysis operations to experimental NMR data, or can predict 13C NMR spectra given the chemical structure. In addition, there exist some educational apps. However, the possibility of processing all kinds of 1D and 2D NMR data on most hand-held devices, including mobile phones and tablets, has remained unexplored.

The team developed an app which is compatible with Android, iOS, and Windows platforms. It is powered by MestReNova (Mnova), an analytical chemistry software, which is responsible for carrying out NMR data evaluation, chemical structure manipulations, etc. in the background. This allows the processing of conventional 1D and 2D NMR spectra and also of other more advanced NMR experiments such as non-uniform sampled (NUS) NMR spectra or arrayed experiments. The app can import supported raw data formats (Bruker, Jeol, Varian, JCAMP, etc.), as well as files containing fully processed and analyzed NMR documents, including assignments and annotations. It is also capable of processing results of special NMR spectra such as DOSY experiments. Additional Mnova components such as the GC/LC/MS plugin can also be easily added in the future.

The researchers hope that through the use of the Mnova NMR engine and with the support of a wide variety of NMR file formats, this app will become a very useful tool to work on the go.


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