Comments on: Chemical Abstracts Service Indexes ChemSpider Content

By: Alain Borel

Alain Borel — Wed, 19 Nov 2008 19:44:59 +0000

In case anybody’s interested, here’s a link to my recent announcement on the CHEMINF mailing list (shameless advertising):

http://preview.tinyurl.com/56fct8

It’s about a browser plugin that modifies Scinfinder Web’s pages dynamically to add more links. Chemspider is one target, I guess it might be useful in this context.

By: Paul Schulwitz

Paul Schulwitz — Thu, 23 Oct 2008 14:10:53 +0000

I find it interesting that there is no way to search for “ChemSpider” records in the CAS Registry file. I was able to extract the 1287203 records labeled as “Other Sources” in the source(/SR) field but could not think of a way to find out exactly how many of those are ChemSpider records. I found a few ChemSpider compounds just by randomly displaying records in the set. No ChemSpider ID # is given or any further elaboration on the data source in the Registry records. I ended up copying and pasting the CA Index Name in to ChemSpider to find references. In the past I came across at least one Surechem patent and was hoping to find another with no luck. I’m just trying to figure out if the patents found in Surechem have even been indexed by CA and if so, then why did CA choose to not index the compounds found in Surechem.

It’s good to know that ChemSpider can quickly and correctly derive structures from CA Index names. I’ll have to remember to link the CA Registry Number in ChemSpider whenever I come across one in Registry. I just did this for ChemSpider ID: 9613042

By: j

Mon, 29 Sep 2008 10:29:34 +0000

STN might list ChemSpider, but SciFinder does not:

Registry Number: 1027664-06-7
Formula: C16 H16 Cl2 N2 O3
CA Index Name: Isoxazole, 5-[3-[2,6-dichloro-4-(2,5-dihydro-2-oxazolyl)phenoxy]propyl]-3-methyl-
References: None
Database: REGISTRY

By: will

will — Fri, 12 Sep 2008 12:02:18 +0000

The lack of a link can be explained as linking requires some sort of system to remove broken links over time, as websites often change url structures.

The lack of a ChemSpider ID is more interesting as it shows they view it as a possible future competitor to the CAS No.

Though ChemSpider has undeniably been indexed by CAS here, it is the most minimal form of indexing possible i.e. the metadata given only amounts to “this is in ChemSpider… somewhere”.

This is not helpful to CAS curators or users of their DBs.

If they revisit the record later, what if they discover multiple ChemSpider IDs that could fit this CAS record? How will they know which record the curator was referring to initally? How will the user know?

By: Joerg Kurt Wegner

Joerg Kurt Wegner — Thu, 11 Sep 2008 19:54:11 +0000

The first thing coming to mind after reading this was a German quote. Its saying something like ‘If the mountain does not come to the prophet, the prophet has to go to the mountain” [Unknown]

Or in this context, ‘If you can not index CAS, let CAS index you’ [Joerg Kurt Wegner]

I guess this is the only way to go, since they have this restrictive licensing on CAS indices. Though, I am still puzzled about it, because I would like to know how many journal articles contain CAS numbers, and if this ‘public’ CAS source is not violating their licensing?

Anyway, I found also another good quote on WikiQuote
‘Wonder is not a Pollyanna stance, not a denial of reality; wonder is an acknowledgment of the power of the mind to transform’ [Christina Baldwin]
http://en.wikiquote.org/wiki/Wonder

By: Antony Williams

Antony Williams — Thu, 11 Sep 2008 15:50:20 +0000

J comments “while SciFinder has the structure, there is no identifiable source. A link to ChemSpider would be useful. I’d been wondering where all the structures turning up in searches with “registry, no references” were from, perhaps this is it.”

The source is listed in Scifinder. In the example above it declares the Database as ChemSPider (ChemZoo, Inc.). J, might you be suggesting that a link be made from Scifinder to ChemSpider via ChemSPider ID? If so that is easy to do..and we would support it. We have recently made a number of depositions and use deduplicating processes at deposition but we are about to run the engine across the database again to ensure that our processes have not missed any duplicates. Then deduplication will be complete and such connections could be made.

In terms of “registry, no references” I think this points to having structures in the registry but with no articles associated..maybe this is your point. Yes, I can agree that will be an issue. At the ACS meeting in Philadelphia a comment was made about indexing multiple web sources at this time and many will not have references for sure, especially if they involve indexing the chemical vendor depositions on PubChem, ChemSpider, emolecules etc.

By: j

Thu, 11 Sep 2008 15:34:27 +0000

but note that while SciFinder has the structure, there is no identifiable source. A link to ChemSpider would be useful. I’d been wondering where all the structures turning up in searches with “registry, no references” were from, perhaps this is it.