ACD/Structure Elucidator: 20 Years in the History of Development

The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time,...

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Autores principales:	Mikhail Elyashberg, Antony Williams
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Nuclear Magnetic Resonance (NMR) computer-assisted structure elucidation (CASE) structure elucidation NMR prediction Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/4aac7b3b81d8474f89c62fb1abe42766
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spelling	oai:doaj.org-article:4aac7b3b81d8474f89c62fb1abe427662021-11-11T18:35:44ZACD/Structure Elucidator: 20 Years in the History of Development10.3390/molecules262166231420-3049https://doaj.org/article/4aac7b3b81d8474f89c62fb1abe427662021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6623https://doaj.org/toc/1420-3049The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While <i>not</i> a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.Mikhail ElyashbergAntony WilliamsMDPI AGarticleNuclear Magnetic Resonance (NMR)computer-assisted structure elucidation (CASE)structure elucidationNMR predictionOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6623, p 6623 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Nuclear Magnetic Resonance (NMR) computer-assisted structure elucidation (CASE) structure elucidation NMR prediction Organic chemistry QD241-441
spellingShingle	Nuclear Magnetic Resonance (NMR) computer-assisted structure elucidation (CASE) structure elucidation NMR prediction Organic chemistry QD241-441 Mikhail Elyashberg Antony Williams ACD/Structure Elucidator: 20 Years in the History of Development
description	The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While <i>not</i> a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.
format	article
author	Mikhail Elyashberg Antony Williams
author_facet	Mikhail Elyashberg Antony Williams
author_sort	Mikhail Elyashberg
title	ACD/Structure Elucidator: 20 Years in the History of Development
title_short	ACD/Structure Elucidator: 20 Years in the History of Development
title_full	ACD/Structure Elucidator: 20 Years in the History of Development
title_fullStr	ACD/Structure Elucidator: 20 Years in the History of Development
title_full_unstemmed	ACD/Structure Elucidator: 20 Years in the History of Development
title_sort	acd/structure elucidator: 20 years in the history of development
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/4aac7b3b81d8474f89c62fb1abe42766
work_keys_str_mv	AT mikhailelyashberg acdstructureelucidator20yearsinthehistoryofdevelopment AT antonywilliams acdstructureelucidator20yearsinthehistoryofdevelopment
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ACD/Structure Elucidator: 20 Years in the History of Development

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