Department of Organic Chemistry, University of Vienna, Währingerstrasse 38, A-1090 Vienna, Austria.
Molecules. 2021 Jun 4;26(11):3413. doi: 10.3390/molecules26113413.
A systematic investigation of the experimental C-NMR spectra published in during the period of 1996 to 2015 with respect to their quality using CSEARCH-technology is described. It is shown that the systematic application of the CSEARCH-Robot-Referee during the peer-reviewing process prohibits at least the most trivial assignment errors and wrong structure proposals. In many cases, the correction of the assignments/chemical shift values is possible by manual inspection of the published tables; in certain cases, reprocessing of the original experimental data might help to clarify the situation, showing the urgent need for a public domain repository. A comparison of the significant key numbers derived for against those of other important journals in the field of natural product chemistry shows a quite similar level of quality for all publishers responsible for the six journals under investigation. From the results of this study, general rules for data handling, data storage, and manuscript preparation can be derived, helping to increase the quality of published NMR-data and making these data available as validated reference material.
本文描述了使用 CSEARCH 技术对 1996 年至 2015 年期间发表的实验 C-NMR 光谱进行系统调查，以评估其质量。结果表明，在同行评审过程中系统地应用 CSEARCH 机器人评审员至少可以防止最琐碎的分配错误和错误的结构建议。在许多情况下，通过手动检查已发表的表格，可以对分配/化学位移值进行修正；在某些情况下，重新处理原始实验数据可能有助于澄清情况，这表明迫切需要建立一个公共领域存储库。将为 生成的重要关键数字与天然产物化学领域其他重要期刊的关键数字进行比较，结果表明，负责调查的六本期刊的所有出版商的质量水平都相当相似。从这项研究的结果中，可以得出数据处理、数据存储和手稿准备的一般规则，有助于提高已发表 NMR 数据的质量，并使这些数据作为经过验证的参考材料可用。
