add analysis, add dataset(s)

[tilfischer]

When adding analytical data such as 1H NMR data via "add analysis", users are required to not only upload the original data but also a picture of the spectrum and the NMR data in JCAMP-DX format. This is done by adding a dataset or datasets.

An initial challenge which user might encounter is to find an answer on what a dataset is. A dataset could be only the original data and another dataset could be the NMR data in JCAMP-DX format. Alternatively, both, the original data and the data in JCAMP-DX format could be seen as a (/one) dataset.

With the first approach, user are not able to publish samples, as the analysis check seems to only check the first dataset of one analysis added, hence, askes the users to upload a picture and the data in JCAMP-DX format, although this was uploaded as another dataset(s) under the same analysis. Therefore, the ladder approach in the previous paragraph should be followed, but is not described in the documentation or I was unable to find this information.

To make clear to the user that the original data, a picture (as PNG) and the data in JCAMP-DX format should be part of one dataset this should be 1) added to the documentation and/or 2) one might think of changing the terminology used from "dataset" to other possibly more precise terms such as "spectrum" (as done in nmrXiv) or "measurement". Than, it it clear that each dataset should contain data of one measurement/spectrum with its different representations as original data, as picture and in JCAMP-DX format.

[nicolejung]

Please have a look here: The video on data assignment gives explanations that you are looking for. https://www.chemotion.net/chemotionsaurus/docs/repo/videos_repo

[tilfischer]

Thank Nicole you for the reply. Unfortunately, the search function does not work well for videos. Its totally ok for me if some people prefer videos over a written documentation. However, this should be also part of the documentation. I also found other issues in the documentation, which might need a fix and get back to you with an update of the corresponding docusaurus pages, as soon as I manage to do so.