So I do agree with what Steve writes. But a valid question to ask is “what is likely to decay first, the ability to contact authors of articles, or the supporting information published with an article”? In some cases, the latter of course is already mounted in a “decayed format” (ie one not immediately fit for the purpose of repeating the original work).

But more seriously, I do completely agree that the blame for absent data sets or incomplete data sets is due to authors and readers! It si US who must scream at publishers that articles must contain the data upon which the artcice lies. Data sets must be deposited in useful formats (not the appropriately maligned Acrobat format that Henry rails about in his comment above). And these data sets must be made available to all for free, and with no restrictions upon the use and re-use. I am glas to see that Nature Chemistry is willing to partner with authors.

So I call upon all Nature Chemistry authors to take up Stuart’s gauntlet and deposited full data sets in usable formats.

On a less flippant note, we’d be happy to host data sets, but we do not make it a requirement of submission (or publication). If authors send us data, we will host it. It’s not just publishers who need to get involved in making data accessible (which we do, I admit), it’s authors too.

But I do not have the vibrational modes of the TSs mentioned in the article – I just grabbed the coordinates from the supporting information and I did not rerun the computations to generate these frequencies.

A tad more distressing was that nowhere were the calculated normal modes accessible. Where comprehensive IRCs have been calculated, it is obviously important to have access to such information. The only option is to recalculate them, which can take hours (perhaps days) per compound. One would have to be highly motivated to do this (and have spare time on one’s HPC systems).

So why is it that a brand new chemistry journal, launched to offer a new improved service to chemists, has adopted the old tired format of offering supporting information as a contiguous Acrobat file? Perhaps because all the other publishers do this? Or that the readership expects it in this format? Its not as if perfectly viable alternatives have not been around for some time.

Let me ask another question. How many computational chemists have access to a local digital repository? Indeed one that can accept computational outputs for deposition? Might I venture to suggest that world-wide, the number is very tiny! Are they clamouring for their institution to install one on their behalf? Let me put Steve Bachrach on the spot here. He has often stated that for the purpose of creating his blog items, he almost always has to recalculate the relevant systems. He probably grinds his teeth at having to cope with Acrobat! But the task is accomplished and the blog article is published. But where is YOUR digital repository Steve? Have you asked your institution if one could be installed for the the purpose (inter alia) of supporting the blog? How can people retrieve data from your own blog?

I did try to extract some of the data (i.e. coordinates) from your blog Steve. Normally, a right mouse click on the Jmol may offer the opportunity to see the properties of the molecule (although actually downloading the coordinates to a local hard drive should only be possible if a signed Jmol applet has been deployed). But I was unable to in this case (I am not actually sure why).

Steve and I do care about data. But there as so many hurdles in the way of obtaining it, and the publishers currently put too little effort into solving these problems. Perhaps they cannot see the business case for doing so?

Anyway Steve, is there any chance of seeing some animated transition modes for 2a/2b/3 in your post?