Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
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DOI：
10.1021/ci0341060
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发表时间：
2004-05-01
期刊：
影响因子：
--
通讯作者：
Martirosian, ER
中科院分区：
文献类型：
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作者：
Elyashberg, ME;Blinov, KA;Martirosian, ER
StrucEluc是一个专家系统，它允许基于一系列光谱数据（包括1D和2D NMR和质谱）的输入来计算机辅助阐明化学结构。该系统已经能够允许化学家利用存储在片段数据库中的片段以及由化学家在结构解析过程中提交的用户定义的片段。以这种方式结合片段已被证明可以显著加速从2D NMR数据生成结构的过程，并有助于最小化或消除对用户干预的需要，从而进一步实现自动化阐明的愿景。碎片的使用经常将非常困难的2D NMR解析挑战转化为容易解决的任务。已经开发了利用分子片段的策略，并基于具体的挑战性实例进行了优化。这里将使用真实的世界示例来描述该策略。通过解决150多个结构解析问题，从各种文献来源获得的经验也在这项工作中进行了审查。
StrucEluc is an expert system that allows the computer-assisted elucidation of chemical structures based on the inputs of a series of spectral data including 1D and 2D NMR and mass spectra. The system has been enabled to allow a chemist to utilize fragments stored in a fragment database as well as user-defined fragments submitted by the chemist in the structure elucidation process. The association of fragments in this way has been shown to dramatically speed up the process of structure generation from 2D NMR data and has helped to minimize or eliminate the need for user intervention thereby further enabling the vision of automated elucidation. The use of fragments has frequently transformed very difficult 2D NMR elucidation challenges into easily solvable tasks. A strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples. This strategy will be described here using real world examples. Experience gained by solving more than 150 structure elucidation problems from a variety of literature sources is also reviewed in this work.