In this first post I would like to take a look at what goes behind the scenes when running one of the demo applications we have set up in the site. In this case, I will be using the Diesel application to illustrate each step....
Web applcation demostrating some key concepts about Chemometric Applications. ...
MolSimNMR is an NMR-specific molecular fingerprint capable of quantifying NMR Spectral Data Similarity based solely on structural information....
Using MolSimNMR to cluster PubChem structures into families of chemical compounds with similar NMR data....
Structure determination of unknown compounds, impurity analysis, and more....