CHAPTER 6. Physical Properties and Spectra

Wagner, A. Ben

doi:10.1039/9781782620655-00146

Cited by 3 publications

(5 citation statements)

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“…Recent summaries of property databases and data sources in chemistry have been published by Zass and Engel 3 and by Wagner. 4 While the overlap between the databases mentioned in the two publications is quite high, some databases are mentioned in one review only, and in our opinion, there are some databases omitted or perhaps insufficiently emphasized. In this latter category is PubChem which has extensive data on properties particularly in the biomedical sciences and not just, as cited in the chapter, 3 "particularly the Bioassay part of this database".…”

Section: ■ Introductionmentioning

confidence: 85%

“…In the case of estrone, the information comes from 35 different Information Sources (CONTENTS, Entry 18), many of which are listed in the other property databases mentioned in references in the Introduction. 3,4 In general, PubChem has extensive property information on organic substances, but for other classes of substances the property information may be less extensive. Records for ferrocene 11 and hematite (Fe 2 O 3 ) 12 are representative examples of coordination and inorganic substances, respectively.…”

Section: Pubchemmentioning

confidence: 99%

“…On the right-hand side of Figure is a table of contents which may be expanded, and after this is done, it is apparent that a large amount of property information is available. In the case of estrone, the information comes from 35 different Information Sources (CONTENTS, Entry 18), many of which are listed in the other property databases mentioned in references in the Introduction. , …”

Section: Property Content In Substance Recordsmentioning

confidence: 99%

“…Recent summaries of property databases and data sources in chemistry have been published by Zass and Engel and by Wagner . While the overlap between the databases mentioned in the two publications is quite high, some databases are mentioned in one review only, and in our opinion, there are some databases omitted or perhaps insufficiently emphasized.…”

Section: Introductionmentioning

confidence: 97%

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Property Information in Substance Records in Major Web-Based Chemical Information and Data Retrieval Tools: Understanding Content, Search Opportunities, and Application to Teaching

2020

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Properties of chemical substances drive a large portion of research in the sciences, but properties are very difficult to search in full text documents, and while searches in chemical information retrieval resources may help, the effective use of such resources may require considerable knowledge of the indexing and excerption policies in the databases being searched. Major sources of property information are PubChem, Reaxys, and SciFinder/SciFindern, and in this article we summarize the content and discoverability of information on properties in substance records in these products and suggest issues that need to be addressed in chemical information retrieval teaching programs.

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Section: ■ Introductionmentioning

confidence: 85%

Section: Pubchemmentioning

confidence: 99%

Section: Property Content In Substance Recordsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 97%

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Property Information in Substance Records in Major Web-Based Chemical Information and Data Retrieval Tools: Understanding Content, Search Opportunities, and Application to Teaching

2020

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“…Well-known examples are the Chemical Abstracts Service substance databases, the Beilstein, Landolt-Börnstein and Gmelin compilations, the CASREACT and Reaxys reaction databases, and the Cambridge Structural Database of crystal structures. For discussion and examples, see [69,70,[80][81][82][83][84][85][86].…”

Section: Basic Conceptsmentioning

confidence: 99%

Storing the Wisdom: Chemical Concepts and Chemoinformatics

Bawden

2015

Informatics

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The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts, and their representation. The way in which concepts are applied in systems for information retrieval and for structure-property correlation are reviewed, and some issues noted. Attention is focused on the basic concepts or substance, reaction and property, on the organising concepts of chemical structure, structural similarity, periodicity, and on more specific concepts, including two-and three-dimensional structural patterns, reaction types, and property concepts. It is concluded that chemical concepts, despite (or perhaps because of) their vague and mutable nature, have considerable and continuing value in chemoinformatics, and that an increased formal treatment of concepts may have value in the future.

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Hydrolysis of the dirhenium(III) complex compound with b-alanine

2020

VKhKhT

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CHAPTER 6. Physical Properties and Spectra

Cited by 3 publications

References 0 publications

Property Information in Substance Records in Major Web-Based Chemical Information and Data Retrieval Tools: Understanding Content, Search Opportunities, and Application to Teaching

Property Information in Substance Records in Major Web-Based Chemical Information and Data Retrieval Tools: Understanding Content, Search Opportunities, and Application to Teaching

Storing the Wisdom: Chemical Concepts and Chemoinformatics

Hydrolysis of the dirhenium(III) complex compound with b-alanine

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