Join GitHub today
GitHub is home to over 28 million developers working together to host and review code, manage projects, and build software together.
Sign upCuration of entries related to mixtures #38
Comments
This comment has been minimized.
This comment has been minimized.
We have been through the existing Eawag, UFZ, Athens data with DTXSIDs to curate this … I have not yet managed to update the records. On my todo list for the new year. We did this when we created the Dashboard lists.
Re surfactants and homologues … for the ETS records we also have a comment re the structural integrity. Some were exact structures, some not.
We do need to come up with a systematic way to deal with this – one option is the special labels we added within CDK depict and the systematic level annotation that we now have integrated into RMassBank. We have not yet integrated the new CDK Depict tags into RMB …
|
This comment has been minimized.
This comment has been minimized.
goody, just a starting point in order to keep in mind, but thanks for efforts so far! |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
tsufz commentedDec 14, 2018
•
edited
Some "compounds" we measure are not single compounds, but mixtures of isomers or similar compounds. However, often the mixture is reported, for example Nystatin, which contains Nystatin A1, A2 and A3.
An example is
https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=EQ314001&dsn=Eawag
The name is Nystatin (the mixture), but the shown compound is Nystatin A1 ``https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID80872323` related to
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID80872323#related-substances
.For the measurement also proxy compounds are used (for example in case of surfactant mixtures with homologes or nonylphenol).
However, from a pure data science / machine view point this relation is wrong without addional information that the given compound is a proxy. In PubChem also only the proxy is given, DTX is better, of course.
Therefore, we should implent a structure to handle this situation: