Spectra per spectrum type
One of the statistics given in the aforementioned page is the number of spectra per nuclei. This can be recalculated with the following SPARQL:
The results for the 1.3.3 release are:
Molecules with the most spectra
It turns out that the molecules have in the 1.3.3 NMRShiftDB release at most 7 spectra, as I can calculate with:
That is going to change, as the paper I am digitizing now (doi:10.1021/jo971176v) has carbon and hydrogen NMR spectra for 7 solvents for each compound :) It should be possible to summarize the number of molecules for each number of spectra per molecule, but did not manage to get this SPARQL to work out well.
BTW, did you know you can find reprint PDFs of a paper (if any; this one happens to have a PDF copy) with Google using the title in quotes and filetype:pdf? Try this query. The top hit was molecule 10016314 (RDF), which has 4 13C spectra, one 15N and two proton NMR spectra.
Molecules with the most different nuclei
In the first query, we already save saw in the first SPARQL, there are 11 different nuclei in the database, though carbon and hydrogen are by far the most abundant spectra. I like diversity, so one statistic I find interesting, is the molecules which have spectra with the most different nuclei. This is done with the query:
It shows that molecule 10023801 (RDF) has 5 different NMR types: 13C spectra, one 15N, 29Si spectra, one 17O, and 1H spectra. Unfortunately, the compound also has chlorines, so it disqualifies as molecule for which NMR spectra are available for all its elements.