Perils of Open Science: Open Data not available during reviewing

Background

 I'm a great fan of Open Science, as many are within the field of Chemistry. The past years I have made  most (if not all) of my papers available in Open Access, either through ChemRXiv, Green OA or Read+Publish deals that I or a colleague has with publishers.

For the computational data we use iochem-bd, which in general works well, albeit that there are some issues that could be improved. On my website you will find links to all data next to the corresponding papers.

The advantages of using iochem-bd are manifold:

• instead of endless pages with Cartesian coordinates, which are not always easily copy/paste-able in my experience, there is one line in the Supporting Information. For instance, see here for the last set of data, which deals with two topological isomers. In the SI, it reads like this: 
• see https://doi.org/10.19061/iochem-bd-4-65
• That's all folks!
• the data can be visualized directly, from within the browser, without having to install any program, no license fee to be paid, nada. For instance, at this link you can see one of the isomers in 3D, rotate it, etc.
• If you then click on "View data", it will take you to the next stage, and you can view all kinds of information:
• chemical formula of the system: C16H35FeN5O
• program: ADF 2019
• Bonding Energy
• MO coefficients
• expectation value of S2: 2.03733
• You can visualize the IR spectrum, and the normal modes!
• click on IR spectrum, and select any one of the frequencies, to see the corresponding normal modes
• And of course there is a link to the corresponding paper.
  

An additional feature which I like a lot as well is that the data can be hidden (well, they are not shown, Under embargo), and a special link is provided to be sent to the reviewers in the reviewing process. The reviewers will have full access to the data with this link, and can check all data carefully.

The problem

Of course this works well, and has been tried (and improved) by many people. 

It can actually go wrong.

Recently we received reviewers comments for a manuscript (link might not work yet) we had submitted to ChemSusChem:

• One technical issue I had with the manuscript, but this may be possibly fixed, is that all primary computational data that need to be deposited in the Supplementary material (Information) are mentioned there only as a link to the database with the DOI number; the link was not working for me. May authors double-check that the computational data are indeed available?
• Authors claim that they have explored 36 different routes but the energetics of the 36 routes are not reported in the supporting information. Moreover, the data of these 36 routes are not reported in IOCHEM-BD. Therefore there is not traceability of these calculations at all.

I.e. in the time that the manuscript was out for review, the local iochem-bd server in Girona went offline, several times. Unfortunately, we had grown accustomed to everything being fine all the time, that we forgot to include the extra file with hundreds of pages (actually, 105 pages in this case) with coordinates and other data.

Lesson learned

A new protocol has been set up in my research group now.

1. Upload all data to our local iochem-bd server to be included as SI (one line)
2. Prepare a document with all data (hundreds of pages) for reviewers only

Open Science is nice, and I totally recommend using iochem-bd (vide supra), but sometimes servers can be down. That's life. It should not affect the reviewing process though. This time the reviewers were kind enough, and the manuscript has been accepted. Next time we might not be so lucky...