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I am a student in computer science, which is a field where sharing research data and source code is very very much recommended. I am looking for sites where data from chemistry experiments could be openly distributed. Do such exist? I would like to test some algorithms for analyzing certain kinds of experiments, without having to do them myself (which I easily can't). The motivation is that I think (.. or maybe hope) that I would have some insights to offer.

I did not find many suitable tags, sorry.

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  • $\begingroup$ There's all kinds of different chemistry data. What kind of experiments are you looking to analyze? There are many efforts to provide open access data, but it is in disparate locations based on discipline. $\endgroup$
    – jerepierre
    Commented Feb 13, 2015 at 18:00
  • $\begingroup$ For a given experiment, one ideally would share all records. In some fields, it is not possible before anonymization (e.g. neuroscience; removing the subject's face from magnetic resonance images) but all essential data is still given. The ideal site I'm looking for would not be dedicated to just one class of experiments. However, if no such exist, I'm happy to hear about the narrow-scope ones too. $\endgroup$
    – s.e.
    Commented Feb 13, 2015 at 18:04

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There are a variety of "open data" sources in chemistry. In your case, you probably want "open notebook science.".

There are a few practitioners in chemistry, although Jean-Claude Bradley sadly passed this last year.

I believe there will be a collection of articles published in the open access Journal of Cheminformatics as a memorial to Jean-Claude, but I don't think these have cleared review yet.

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The types of databases you are thinking of probably don't exist for most types of chemistry work. The reason is that interpreting data typically isn't the most difficult and expensive part, obtaining the data is. There are exceptions:

These are just example sites, there are many others out there. What they all have in common is that they touch on areas where theory is not very well developed, but we have the ability to generate large amounts of data at relatively low cost. I'm sure there are other areas like this as well, but you aren't likely to find things like tables of reactants and product concentrations for reactions. You mention "certain kinds of experiments" - if you can be more specific, someone can probably point you in the right direction.

If not, check out the NIST website - it lists a lot of free online scientific databases. Not all are chemistry, but maybe you will find what you are looking for there.

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I know it is a bit necromancy to post this so late after the question, however you might have a look at the OpenPHACTS system, that brings a lot of medchem data together. https://www.openphacts.org/

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