We have a lot of experience cleaning and enriching your data before we register them into a system: 


1.        Structure checker:

a.        This application checks the correct valence, weeds out wrong structures

b.        Standardizes structures, for instance converts 5 valence nitrogen in 3 valence nitrogen (e.g. uncharged nitro groups gets converted in charged nitro groups)

2.        Name checker:

a.        This application is able to correct errors in names, i.e. if words are spelled wrong like immidazole instead of imidazole. Such a correction cannot be 100%, but it finds many errors.  

3.        CAS number checker:

a.        This application checks if the CAS Registry Number is a valid CAS number.

b.        It finds incorrect assigned CAS numbers. Often the CAS number given is in reality for a salt and not for the parent. We only have access to CAS numbers that are in the public domain, but this are already quite a lot.

4.        Data enrichment:

a.        This application can add

i.                  Synonyms

ii.                  CAS Registry Numbers

iii.                 IUAPAC names

iv.                 PASS parameters (predicted biological activities)

v.                  …and more

For certain customers we have applications that

5.        Provide data directly:

a.    Names of potential suppliers for a certain compound. You would like to give some identifier like synonym, CAS Number, AKos Number, IUPAC name, etc. and get quickly a list of suppliers.

b.    Get quickly the prices for compounds from other suppliers.


Some of these applications are based on KNIME workflows.


One of us has a long experience on building systems for peptides. The system can be extended to handle peptides sequences with structure modifications.


AKos ChemInformatics
a network of experience


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Cleaning and enriching your data

+49 7627 970068
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