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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. …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.
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