title: Fully automatic assignment of small molecules' NMR spectra without relying on chemical shift predictions.
abstract: We present a method for the automatic assignment of small molecules' NMR spectra. The method includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are due to the same resonances. The auto-assignment routine used is based on branch-and-bound optimization and relies predominantly on integration and correlation data; chemical shift information may be included when available to fasten the search and shorten the list of viable assignments, but in most cases tested, it is not required in order to find the correct assignment. This automatic assignment method is implemented as a web-based tool that runs without any user input other than the acquired spectra.
authors.affiliation: Facultad de Ingeniería, Universidad Nacional de Colombia, Bogotá D.C., Colombia.|Chemistry Department, Universidad del Valle, Cali, Valle, A.A. 25360, Colombia.
authors.forename: Andrés M
authors.initials: AM
authors.lastname: Castillo
authors.affiliation: Chemistry Department, Universidad del Valle, Cali, Valle, A.A. 25360, Colombia.
authors.forename: Andrés
authors.initials: A
authors.lastname: Bernal
authors.affiliation: Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015, Switzerland.
authors.forename: Luc
authors.initials: L
authors.lastname: Patiny
authors.affiliation: Chemistry Department, Universidad del Valle, Cali, Valle, A.A. 25360, Colombia.
authors.forename: Julien
authors.initials: J
authors.lastname: Wist
keywords: automatic assignment; nuclear magnetic resonance; peak-picking