Data handling in NMR facilities and assignment of NMR spectra in synthetic chemistry labs: Why electronic structure validation should become part of the routine

Liermann, Johannes C.; Schlörer, Nils

doi:10.1002/mrc.4675

Cited by 2 publications

(2 citation statements)

References 19 publications

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“…Workflow integrating and correcting any type of error will make the concern of an incorrectly assigned pair of carbons totally anecdotical – in fact such a tools already exist, they just need data, good or bad, to show their power. 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 Destroying data, which is what occurs eventually if data are not shared at publication, is simply not the way scientific research expands. So, provide data, they will be re‐interpreted, if need be!…”

Section: What Do You Think Are the Challenges For The Community On Ac...mentioning

confidence: 99%

Exploring CHEMeDATA. An interview with Damien Jeannerat: What is the CHEMeDATA movement?

Jeannerat

Trevorrow

2020

Analytical Science Advances

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In this community, there was a significant challenge in sharing assignment information. There are multiple databases where you can find diverse types of NMR spectra associated to compounds but no common system. Unlike, for example, X-ray crystallography, where there is a habit of saving data in a format that can be used by everybody, in NMR there is no generally accepted practice or central database. There are rules regarding how to present data for publishing, but for sharing the spectra, for example, there is a lack of standardization. The NMReDATA initiative proposed a format for annotating NMR assignments. It makes the link between the information in the spectra (signals have chemical shifts, a structure, and, often, coupling constants) and the corresponding proton and carbons in the molecule. The challenge is to do this in a way that is not only human readable but also understandable by a computer. The NMReDATA initiative was a success. The community adoption was quite fast, and the most important part was the inclusion of the format by software developers. Now the main NMR processing software platforms enable export and storage in this new format. The next step is for chemists to provide these NMR records (or NMReDATA) as supplementary data when they submit articles for publication. Editors are encouraging it but the real pressure will come from the funding agencies requesting data sharing as part of researcher's data management plans. When communicating about our NMR Initiative, I was visiting conferences and workshops on chemistry data. It turned out that the NMReDATA Initiative was often cited as a model. Considering the addition of other chemistry information using the same philosophy spontaneously defined CHEMeDATA. This broadening scope is now amplified through interaction with a number of people involved in standards with the International Union of Pure and Applied Chemistry (IUPAC). Collaboratively we have developed a proposal for the development of standard based on FAIR data management of spectroscopy data. 1 So, CHEMeDATA is an extension rather than a generalization of what we have achieved for NMR. An easy entrance into this jargon-rich and easily overwhelmingly conceptual field is to focus on the archived files, often saved in the ZIP format. They are commonly used to transfer, as a single item, a set of files organized in a file folder tree. More and more, chemists submit supplementary information to publish in a chemistry journal and spontaneously use such an archive format. In the best cases, it includes spectroscopic data, spectra, spreadsheets, etc. in various formats. More-often-than-not, chemists do not include the files corresponding to the molecular structures (.cdx, or .mol file) thinking wrongly that it is all too obvious what compounds they refer to. This anthropocentric idea neglects the fact that computers have a really hard time identifying molecules when complex figures from the article is the only source. The names of the compounds may be more straightforwardly accessible by a ...

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Section: What Do You Think Are the Challenges For The Community On Ac...mentioning

confidence: 99%

Exploring CHEMeDATA. An interview with Damien Jeannerat: What is the CHEMeDATA movement?

Jeannerat

Trevorrow

2020

Analytical Science Advances

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“…In addi- tion, NMR spectroscopy is one of the methods that has been delivering digital experimental raw data for a long time. However, the way the spectra are interpreted and published in the area of organic chemistry has been almost unchanged over the last five decades, in spite of tremendous experimental progress [1]. Only in specialized (sub)disciplines of NMR (e.g., biomolecular and metabolomic applications), adequate handling of spectral data has been adapted or is currently under development [2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform

Patiny,

Musallam,

Bolaños

et al. 2024

Beilstein J. Org. Chem.

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NMRium is the first web-based software that allows displaying, processing, interpretation, and teaching of 1D and 2D NMR data in a user-friendly interface. It can import the most common data formats (e.g., JCAMP-DX, Bruker, Varian, and Jeol). While the scope for the use of NMRium encompasses a variety of applications such as being a component in data repositories or electronic lab notebooks (ELN), performing structure elucidation or preparing raw spectral data for publication, it also excels in enhancing teaching of NMR interpretation. In this paper, we present some current possibilities of this new tool. Several series of exercises are already provided on https://www.nmrium.org/teaching.

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Data handling in NMR facilities and assignment of NMR spectra in synthetic chemistry labs: Why electronic structure validation should become part of the routine

Cited by 2 publications

References 19 publications

Exploring CHEMeDATA. An interview with Damien Jeannerat: What is the CHEMeDATA movement?

Exploring CHEMeDATA. An interview with Damien Jeannerat: What is the CHEMeDATA movement?

NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform

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