NMR database construction

A PERSONAL COMPUTER PROGRAM SYSTEM FOR NMR DATABASE CONSTRUCTION... 

A PC-based 1H-nmr database, which includes full spectrum search capability, is being constructed by the Toyohashi University of Technology (67). Speclnfo, owned by Chemical Concepts, offers a 150,000 spectra library and database system for mainframe computers, which includes H, 15n, 19f, 17o, 31P-nmr, and a large collection of 13C-nmr spectra compiled by Bremser at BASF (68,69). It also offers nB-nmr spectra compiled by Nu th at the University of Munich. 

In the following, we list the requirements for the construction of an in-house NMR spectrum library for verification of CWC-related chemicals, and briefly describe the OCAD and the VERIFY database (VERIFTN s analytical reference database). 

In this article we have introduced the Bruker SGF Profiling method for the authentication, verification and quality control of fiuit juices. In addition to tihe quantification of a large array of characteristic compounds, this fully automated NMR screening technique uses statistical models for the estimation of fhiit content or the origin of the juice. This analysis tool can show known and unknown deviations from normality. Currently, routines are under development to identify unknown deviations by constructing spectral patterns which can be compared to an existing reference compound database. ... 

There are two kinds of computer-aided structure elucidation methods logic-oriented and database-oriented approaches. The computer program systems adopted for either approach require a high quality spectral database. The authors have been constructing proton and carbon-13 NMR spectral databases applicable to the computer systems for both approaches for more than 10 years. ... 

In contrast to CHEMICS, CISOC-SES. and SESAMI. the.se programs are database dependent (see Sections 3.2 and 4.2). Output is limited to those structures that can be constructed from the substructure library of each program. The.se systems are, nonetheless, powerful, in particular In laboratory settings where the classes of compounds studied are limited. For example, the dedicated subspectra-substructure correlation library of SpecSolv currently consists of more than 400000 three-sphere fragments and 100000 two-sphere fragments derived from 200000 C NMR spectra. SpecSolv does not require a molecular formula. 

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