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Fully automated structure elucidation — new solutions to an old problem
Abstracts / Journal of Molecular Structure (Theochem) 463 (1999) 197–200
procedure, starting with drawing the molecule and ending with the spectrum in a graphical form, is fairly well automated. The SQM principle will be demonstrated both on HF and on DFT results. Examples will concentrate on
199
molecules of biochemical allure such as amides and nucleotide bases. This work was supported by a grant from the Hungarian Scientific Research Fund, OTKA, No. T 017374.
PII: S0166-128 0(99)00016-0
Fully automated structure elucidation — new solutions to an old problem J.R. Richert BASF Aktiengesellschaft, Main Laboratory, ZHVIS-B9, D-67056 Ludwigshfen, Germany
The introduction of new methodologies such as combinatorial chemistry or high-throughput screening (HTS) in pharmaceutical and chemical research led to increased demands on quality and efficiency of an industrial spectroscopy laboratory. While laboratory robotics and sophisticated LIMSes accelerated data acquisition and handling, structure elucidation remained largely a ‘‘manual’’ process. At the Main Research Laboratory of BASF several new approaches to automated structure elucidation were developed over the years and were integrated in an analytical lab environment. Some of the current developments will be presented. Among them, one prominent innovation of recent years is SPECSOLV. This program is a new module for the multidimenPII: S0166-128 0(99)00017-2
sional spectroscopy interpretation system SPECINFO and represents a self-learning, artificially intelligent approach based exclusively on 13C-NMR. Unlike other structure generators, SPECSOLV does not require any additional input from further spectroscopic techniques or even the knowledge of the molecular formula of the unknown. Using a dedicated database of subspectra–substructure correlations (SSC) and a novel assembly algorithm, SPECSOLV is capable of elucidating structures from most organic molecules (C, H, N, O, S, P, X) up to a molecular weight of about 1000 Da in only minutes of computing time. Other novel developments include the automated interpretation of HPLC/ESI-MS which provides very fast qualitative and quantitative infor-
procedure, starting with drawing the molecule and ending with the spectrum in a graphical form, is fairly well automated. The SQM principle will be demonstrated both on HF and on DFT results. Examples will concentrate on
199
molecules of biochemical allure such as amides and nucleotide bases. This work was supported by a grant from the Hungarian Scientific Research Fund, OTKA, No. T 017374.
PII: S0166-128 0(99)00016-0
Fully automated structure elucidation — new solutions to an old problem J.R. Richert BASF Aktiengesellschaft, Main Laboratory, ZHVIS-B9, D-67056 Ludwigshfen, Germany
The introduction of new methodologies such as combinatorial chemistry or high-throughput screening (HTS) in pharmaceutical and chemical research led to increased demands on quality and efficiency of an industrial spectroscopy laboratory. While laboratory robotics and sophisticated LIMSes accelerated data acquisition and handling, structure elucidation remained largely a ‘‘manual’’ process. At the Main Research Laboratory of BASF several new approaches to automated structure elucidation were developed over the years and were integrated in an analytical lab environment. Some of the current developments will be presented. Among them, one prominent innovation of recent years is SPECSOLV. This program is a new module for the multidimenPII: S0166-128 0(99)00017-2
sional spectroscopy interpretation system SPECINFO and represents a self-learning, artificially intelligent approach based exclusively on 13C-NMR. Unlike other structure generators, SPECSOLV does not require any additional input from further spectroscopic techniques or even the knowledge of the molecular formula of the unknown. Using a dedicated database of subspectra–substructure correlations (SSC) and a novel assembly algorithm, SPECSOLV is capable of elucidating structures from most organic molecules (C, H, N, O, S, P, X) up to a molecular weight of about 1000 Da in only minutes of computing time. Other novel developments include the automated interpretation of HPLC/ESI-MS which provides very fast qualitative and quantitative infor-