PMR: This is a very important point and I put my hand up… We’ll need to think about it. It may be a matter of timescale – we are moving to make our results available within days, not weeks. But it is also true that we do not, currently, expose enough for any reader in the world to be able to do exactly the same as us at any given time.
However it is very difficult not to have insider information in any project. In out case we do not share our directories with the world. But also J-C does not share his physical samples with the world. For example he would be able to get a crystal structure or spectrum performed before anyone else. He would know the results of this minutes or hours before he told the world. He would notice colour changes in a reaction as it happened and before the rest of the world knew about it. He would know from his colleagues that the reagents used in Drexel had been found to be suspect.
In our case everything we do is, in principle, repeatable. We are going through the process of cleaning the data set. That is the primary scientific operation. And we are asking the world to help. And thanks to those who have done so.
So I will replace the title by “Open Computational NMR”. It’s time for a change anyway.