•   over 3 years ago

Data usage example

For most of the SRD, there are examples on how the data is used. The website links are good.

For NIST SRD 101, there is no example of how scientists use this data. It would be helpful to provide some ways the data is being used. For non-scientists and people who are not in that particular industry, it's tough trying to anticipate how it will be used.

In NIST SRD 101, are the files connected by "casno"?

  • 5 comments

  • Moderator   •   over 3 years ago

    Thanks for the great question, Tom. We completely understand that it can be difficult for non-scientists to understand the NIST data that is part of this challenge. Here are some thoughts, which I hope you find useful. Another tactic that might work very well is to partner with someone who understands the data, and as a team you will have even greater capabilities to develop an app.

    For SRD 101, the CCCBDB page that is viewed most frequently by website visitors (to the NIST webpage, not the machine readable files) lists all the experimental data for one molecule. This includes the same information that is in our machine readable files on the data.gov site (Enthalpy of formation, bond lengths, vibrational frequencies, etc.) The most popular molecule is N2 so the users may be just looking up the bond length in N2. In most cases the users are looking for bonds lengths (or vibrational frequencies, or enthalpies of formation) of one molecule or several molecules to compare.

  • Moderator   •   about 3 years ago

    Tom, you also asked about whether the SRD 101 files are connected by CASNO. Yes there are, as well as by several other keys. There is a link (at data.gov) to a description of the tables in a word document as well as an image of the database diagram (which shows how the tables are linked). Check out the References section in the data.gov page for this dataset (link on the Eligible NIST data tab). If you still have questions don't hesitate to post them here!

  •   •   about 3 years ago

    I think i got it now.

    Are these file links missing?

    Inchi.json
    Config.json

  • Moderator   •   about 3 years ago

    Tom - we are looking into it. There does seem to be something not working with these files... I will update ASAP.

  • Moderator   •   about 3 years ago

    Update: these links are fixed. Thank you for letting us know about the issue and please let me know if you find anything else that requires attention. Our sincere apologies.

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