ISSUE 32/2014 - CAS REGISTRY: Efficient Identification of New Chemical Substances

CAS REGISTRY: Efficient identification of new chemical substances

AS A RELIABLE SOURCE OF INFORMATION ON THE PROPERTIES OF SUBSTANCES, THE CAS REGISTRY DATABASE, OWNED BY THE AMERICAN CHEMICAL ABSTRACTS SERVICE (CATS), CONTAINED MORE THAN 86 MILLION ORGANIC AND INORGANIC SUBSTANCES
IN MARCH 2014.
CHEMISTS CAN OBTAIN 4.
8 BILLION PREDICTIONS AND EXPERIMENTAL PROPERTIES AND SPECTRAL LABELS THROUGH THE CASS REGISTRY DATABASE, AND AT THE SAME TIME, BASED ON THE COMMONALITY OF MATERIAL PROPERTIES, THE PROPERTIES OF KNOWN COMPOUNDS CAN BE COMPARED AND UNKNOWN COMPOUNDS CAN BE EXPLORED, SO AS TO IDENTIFY UNKNOWN NEW CHEMICALS
THAT HAVE BEEN DISCLOSED FASTER AND MORE EFFECTIVELY.
Computer-based databases of substances and their experimental data can help scientists save time and budget
.

For example, in 2011, when the Eastman research team analyzed the UV absorbing substances that accidentally appeared in the extract (that is, the contaminant) on the metal can coating, it searched the molecular formula contained in the pollutant by using the CAS search tool SciFinder, and finally screened four reference materials according to the layers.
The researchers identified the substance
by finding that Cyclo-DiBADGE, an extract commonly found in epoxy resin can coatings, matched all the data information on the contaminant.

In addition to the above methods, researchers can also use SciFinder's recently added search function to search for and identify this contaminant, which is based on the molecular weight of the substance
.
Although there is a lot of information about the numerical properties of substances in chemical databases, the SciFinder database also includes them in view of the close relationship between molecular weight and mass spectrometry
.

Today's mass spectrometry surveys show that the mass of molecular ions can be obtained
by directly retrieving the molecular weight.
A list of listed substance options is then filtered to decipher the structure of
a "known unknown substance".
For example, suppose a certain barbiturate may cause an imbalance
in blood composition.
At the same time, the mass spectrometer shows that the mass of the molecular ions of the substance is about 232.
24
.
Based on this, the molecular weight of the substance is retrieved, and then the results are sorted according to the frequency of citations, and it will soon be found that the substance is most likely phenobarbital
.
Finally, this result can be confirmed using SciFinder by querying the experimental property spectrum data in SciFinder and comparing
it with the most recently measured mass spectra of the substance.

THE CASS REGISTRY DATABASE HOLDS A WEALTH OF INFORMATION ON MATERIAL PROPERTIES AND MASS SPECTROMETRY, WHICH HELPS RESEARCHERS IMPROVE THEIR RESEARCH EFFICIENCY, SAVING THEM TIME AND MONEY
.
When chemists have access to information about substances and their physical properties, they can quickly find answers and return to the lab to continue their research
.
（Roger）