title: Chemical structure elucidation from ¹³C NMR chemical shifts: efficient data processing using bipartite matching and maximal clique algorithms.
abstract: Computer-assisted chemical structure elucidation has been intensively studied since the first use of computers in chemistry in the 1960s. Most of the existing elucidators use a structure-spectrum database to obtain clues about the correct structure. Such a structure-spectrum database is expected to grow on a daily basis. Hence, the necessity to develop an efficient structure elucidation system that can adapt to the growth of a database has been also growing. Therefore, we have developed a new elucidator using practically efficient graph algorithms, including the convex bipartite matching, weighted bipartite matching, and Bron-Kerbosch maximal clique algorithms. The utilization of the two matching algorithms especially is a novel point of our elucidator. Because of these sophisticated algorithms, the elucidator exactly produces a correct structure if all of the fragments are included in the database. Even if not all of the fragments are in the database, the elucidator proposes relevant substructures that can help chemists to identify the actual chemical structures. The elucidator, called the CAST/CNMR Structure Elucidator, plays a complementary role to the CAST/CNMR Chemical Shift Predictor, and together these two functions can be used to analyze the structures of organic compounds.
authors.affiliation: Department of Information Systems and Mathematical Sciences, Nanzan University , Seto 489-0863, Japan.
authors.forename: Shungo
authors.initials: S
authors.lastname: Koichi
authors.forename: Masaki
authors.initials: M
authors.lastname: Arisaka
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Koshino
authors.forename: Atsushi
authors.initials: A
authors.lastname: Aoki
authors.forename: Satoru
authors.initials: S
authors.lastname: Iwata
authors.forename: Takeaki
authors.initials: T
authors.lastname: Uno
authors.forename: Hiroko
authors.initials: H
authors.lastname: Satoh
mesh_terms: D000465:Algorithms; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D066244:Proton Magnetic Resonance Spectroscopy