![automatic spectra name assignment in mestrenova automatic spectra name assignment in mestrenova](https://ars.els-cdn.com/content/image/1-s2.0-S0003269720302244-fx1.jpg)
This has led to the effect of quite frequent misinterpretations of experimental data in terms of the wrong structure proposals. The tremendous development of pulse techniques, high-field NMR-equipment, and automatic sample changers during the last three decades has dramatically shifted the earlier bottleneck of the amount of time necessary for acquiring the experimental data to a new bottleneck of spectrum interpretation. NMR-spectroscopy is an important technique providing a massive amount of information during the structure elucidation process at the level of the constitution, configuration, and conformation of an unknown compound. 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. A comparison of the significant key numbers derived for Molecules 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.
#AUTOMATIC SPECTRA NAME ASSIGNMENT IN MESTRENOVA MANUAL#
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. 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. A systematic investigation of the experimental 13C-NMR spectra published in Molecules during the period of 1996 to 2015 with respect to their quality using CSEARCH-technology is described.