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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.                  â€¦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.

 

AKemConsulting.net
a network of experience

Examples

Enable structure searching on your web page

 

Hop-into iScienceSearch

 

Cleaning and enriching your data

 
AKos Consulting & Solutions Deutschland GmbH (AKos GmbH)
 
Telephone
+49 7627 970068
Fax
+49 7627 970067
 
Austr. 26
79585 Steinen
Germany
 
E-Mail
software@akosgmbh.de
 

 

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