By a News Reporter-Staff News Editor at Journal of Mathematics -- Investigators discuss new findings in Algorithms. According to news originating from Tokyo, Japan, by VerticalNews correspondents, research stated, "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."
Our news journalists obtained a quote from the research from the National Institute of Information, "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."
According to the news editors, the research concluded: "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."
For more information on this research see: Chemical Structure Elucidation from C-13 NMR Chemical Shifts: Efficient Data Processing Using Bipartite Matching and Maximal Clique Algorithms. Journal of Chemical Information and Modeling, 2014;54(4):1027-1035. Journal of Chemical Information and Modeling can be contacted at: Amer Chemical Soc, 1155 16TH St, NW, Washington, DC 20036, USA. (American Chemical Society - www.acs.org; Journal of Chemical Information and Modeling - www.pubs.acs.org/journal/jcisd8)
The news correspondents report that additional information may be obtained from S. Koichi, Natl Inst Informat, Tokyo 1018430, Japan. Additional authors for this research include M. Arisaka, H. Koshino, A. Aoki, S. Iwata, T. Uno and H. Satoh.
Keywords for this news article include: Asia, Tokyo, Japan, Algorithms, Information Technology, Information and Data Processing
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