Re: A list of chemical names

[Oliver Corff]

Dear Norwid,

thank you very much for your encouragement and the recommendations!

The Wikipedia records come with structural formulae which prompts the
idea to use chem.pic in the groff distribution (which already has a
handful of sctructures) along the calling convention of my little
package yesterday. Say, \*[S:C2H5OH] would produce the structural
formula for ethanol while \*[N:C2H5OH] presents the [english] name.

You mention the superscripts for charges, this is something I tried to
include in my first attempt yesterday but somehow the minus sign was
taken as part of the vertical offset calculation instead of being taken
as a character. Most problably I'm making a silly mistake here. The
60-odd ions in the Wikipedia list of 2,500 or so chemical compounds are
therefore currently excluded from my macro file. They are, however, in
the source file which I process with a little script to generate the
groff macros.

I was not aware of that CAS numbers can be retired.

It will be about three weeks before I can return to this subject.

Best regards, Oliver.


On 09/11/2024 23:36, Norwid Behrnd wrote:
> Dear Oliver
>
> The idea to write `\*[H2O]` to relay the (all/most/much) of the work to
> manually call subscripts in molecular formulae to an algorithm reminds me a
> bit to mhchem[1] available both as a package to LaTeX[2] as well as an
> extension available for posts on chemistry.stackexchange.com[3] to extend
> their markdown syntax for simple chemical (redox) equations.  Hence I welcome
> your announcement of your work.  Maybe your work is extendable so that future
> versions equally can consider superscripts as in charges ($\ce{Cu^+}$,
> $\ce{Mg^{2+}}$, $\ce{Cl^-}$, etc), or isotopic elements ($\ce{^{31}P}$,
> $\ce{^{13}CDCl3}$, etc.
>
> By now, the English edition of Wikipedia contains 21876 records of chemicals
> which can be searched by chemical structure.[4]  I can send you a list of them,
> including one of their chemical names in a separate mail.
>
>
> Based on the .pdf file you shared in your email, I get the impression the
> molecular formula would become "the shorthand", or "a tag" which eventually
> is resolved to yield the CAS registry number. This can work for BaSiF6
> presuming Chemical  Abstracts by the American Chemical Society doesn't change
> the CAS number for this material.  However, it is their book keeping, and they
> occasionally do retire and reassign these numbers -- see, for instance,
> water.[5]
>
> Note, for many organic compounds provision of the sum formula still is
> ambiguous.  See for instance 2-methylpyridine,[6] 3-methyl pyridine,[7] and
> 4-methyl pyridine.[8]  These are three isomers of CH3C5H4N each -- they differ
> "only" in the way how the individual atoms are joined to yield a molecule (and
> consequentially, different CAS registry numbers were assigned to them).
>
> Best regards
>
> Norwid
>
> [1] https://mhchem.github.io/MathJax-mhchem/
> [2] https://www.ctan.org/pkg/mhchem
> [3] 
> https://chemistry.stackexchange.com/questions/40098/how-to-balance-this-redox-reaction
> [4] https://wikipedia.cheminfo.org/
> [5] https://commonchemistry.cas.org/detail?cas_rn=7732-18-5&search=water
>
> [6] https://en.wikipedia.org/wiki/2-Methylpyridine
> [7] https://en.wikipedia.org/wiki/3-Methylpyridine
> [8] https://en.wikipedia.org/wiki/4-Methylpyridine
>
> On Sat, 9 Nov 2024 22:15:34 +0100
> Oliver Corff via GNU roff typesetting system discussion <groff@gnu.org> wrote:
>
> > Dear All,
> >
> > once I had compiled a short list of macros for chemical names which
> > allowed me to express subscripted chemical formulae in a simple manner,
> > like writing H2O for water. \*[H2O] will take care of the subscripts.
> >
> > This afternoon, my wandering mind thought it would be nice to expand
> > this list. In wikipedia, there is a list of more than 2,000 names. I
> > converted these into a list of macros which can produce the correct
> > formula, the substance name and also, if available, the CAS number. The
> > whole macro package is technically trivial but it might help save some work.
> >
> > Once the documentation is ready (in the form of a huge table) and
> > provided there is an interest in the community, I'll be happy to
> > contribute this to groff.
> >
> > Currently, there are still some minor deficiencies; and I'll only have
> > time for the documentation in December.
> >
> > Best regards,
> >
> > Oliver.
> >
> > --
> >
> > Dr. Oliver Corff
> > Mail:oliver.corff@email.de

--
Dr. Oliver Corff
mailto:oliver.corff@email.de