Getting retention index from name, InChIKey ?

[QizhiSu]

Dear webchem developer,
Thank you very much for your effort in developing and maintaining webchem. It is a very useful tool for many of us.
I am thinking if it is possible to retrieve retention index information by name/nist number/InChIKey because I found that there are many compounds that do not have CAS number

[Aariq]

Thanks for the suggestion! These should be pretty easy to implement.

[Aariq]

I spoke too soon. You can query chemicals by name, CAS, or InChIKey, but the URL for the individual tables is by CAS number, so it's not actually easy to implement this.

Can you give an example of a compound with no CAS number that has gas chromatography data in NIST? That would help me figure out if this is possible.

[QizhiSu]

For example, Longipinene (HICYDYJTCDBHMZ-QVHKTLOISA-N), https://webbook.nist.gov/cgi/cbook.cgi?ID=R628941&Units=SI&Mask=2000#Gas-Chrom . Maybe it is not common.  Best regards,Qi-Zhi Su 

[Aariq]

Thanks. It probably is possible to implement this, but not as straightforward as I thought. The permanent link to compound pages is by InChI, and from there I could grab the URL for the gas chromatography data page.

[QizhiSu]

InChI could be a good option as well. Best regards,Qi-Zhi Su 

[Aariq]

You can now use nist_ri() to search by cas, inchi, inchikey, and compound name in the development version of webchem. Install the development version with remotes::install_github("ropensci/webchem"). Thank you again for your suggestion.