Golotvin Sergey S, Vodopianov Eugene, Lefebvre Brent A, Williams Antony J, Spitzer Timothy D
Advanced Chemistry Development Inc., Moscow Department, 6 Akademik Bakulev Street, Moscow 117 513, Russian Federation, Russia.
Magn Reson Chem. 2006 May;44(5):524-38. doi: 10.1002/mrc.1781.
A unique opportunity exists when an experimental NMR spectrum is obtained for which a specific chemical structure is anticipated. A process of Verification--the confirmation of a postulated structure--is now possible, as opposed to Elucidation-the de novo determination of a structure. A method for automated structure verification is suggested, which compares the chemical shifts, intensities and multiplicities of signals in an experimental 1H NMR spectrum with those from a predicted spectrum for the proposed structure. A match factor (MF) is produced and used to classify the spectrum-structure match into one of three categories, correct, ambiguous, or incorrect. The verification result is also augmented by the spectrum assignment obtained as part of the verification process. This method was tested on a set of synthetic spectra and several sets of experimental spectra, all of which were automatically prepared from raw data. Taking into account even the most problematic structures, with many labile protons present and poor prediction accuracy, 50% of all spectra can still be automatically verified without any false positives or negatives. In a blind test on a typical set of data, it is shown that fewer than 31% of the structures would need manual evaluation. This means that a system is possible whereby 69% of the spectra are prepared and evaluated automatically, and never need to be seen or evaluated by a human.
当获得一个预期具有特定化学结构的实验核磁共振谱时，就会出现一个独特的机会。现在可以进行验证过程——对假定结构的确认，这与从头确定结构的解析过程不同。本文提出了一种自动结构验证方法，该方法将实验¹H NMR谱中信号的化学位移、强度和多重性与所提出结构的预测谱中的信号进行比较。生成一个匹配因子（MF），并用于将谱-结构匹配分类为正确、模糊或错误三类之一。验证结果还通过作为验证过程一部分获得的谱归属得到增强。该方法在一组合成谱和几组实验谱上进行了测试，所有这些谱都是从原始数据自动制备的。即使考虑到存在许多不稳定质子且预测准确性较差的最具挑战性的结构，所有谱中仍有50%可以自动验证，且无任何假阳性或假阴性。在一组典型数据的盲测中，结果表明需要人工评估的结构少于31%。这意味着有可能建立一个系统，其中69%的谱可以自动制备和评估，无需人工查看或评估。
