使用命名软件提高已发表化学名称的质量。
Improving the quality of published chemical names with nomenclature software.
作者信息
Eller Gernot A
机构信息
Department of Drug Synthesis, Faculty of Life Sciences, University of Vienna, Althanstrasse 14, 1090 Vienna, Austria.
出版信息
Molecules. 2006 Nov 29;11(11):915-28. doi: 10.3390/11110915.
This work deals with the use of organic systematic nomenclature in scientific literature, its quality, and computerized methods for its improvement. Criteria for classification of systematic names in terms of quality/correctness are discussed and applied to a sample set of several hundred names extracted from the literature. The same structures are named with three popular state-of-the-art nomenclature programs - AutoNom 2000, ChemDraw 10.0, and ACD/Name 9.0. When comparing the results, all nomenclature tools show a significantly better performance than 'average chemists'. One program allows the generation not only of IUPAC names but also of CAS-like index names that are compared with the officially registered names. The scope and limitations of nomenclature software are discussed and a comparison of the programs' actual capabilities is given.
这项工作涉及科学文献中有机系统命名法的使用、其质量以及用于改进它的计算机化方法。讨论了根据质量/正确性对系统名称进行分类的标准，并将其应用于从文献中提取的数百个名称的样本集。使用三个流行的最新命名程序——AutoNom 2000、ChemDraw 10.0和ACD/Name 9.0对相同的结构进行命名。在比较结果时，所有命名工具都显示出比“普通化学家”显著更好的性能。一个程序不仅可以生成IUPAC名称，还可以生成与官方注册名称进行比较的类似CAS的索引名称。讨论了命名软件的范围和局限性，并对程序的实际能力进行了比较。
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