NMR standard aims to end raw data headaches
New format can be incorporated into existing software and its makers hope its use will be widespread within a year
A new, robust format for standardising complex NMR data has just been published by an international team of chemists led by Damien Jeannerat at the University of Geneva in Switzerland. The new format called NMReDATA is a way of structuring the raw data from NMR experiments in a way that is easily readable by humans and computers.
In order to use NMR spectra to identify unknown molecules, organic chemists collect large amounts of raw data such as chemical shift values, scalar coupling constants and 2D correlations and use these values to assign a chemical structure. Without a standard method for processing this data, however, each researcher uses their own system. This makes it all but impossible to re-use data from another lab. Add in the fact that datasets are often incomplete or have been generated with outdated technology and it’s easy to see the dilemma faced by researchers – either redo the work of others or hope that the assignments are accurate.