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Add DTXSIDs into RMassBank identifiers #215

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schymane opened this issue May 7, 2019 · 6 comments

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@schymane
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commented May 7, 2019

The EPA have preliminary webservices now available to retrieve DTXSIDs by InChIKey, we should add this into RMassBank to retrieve these for new records (and note that this may change again in the future)

https://github.com/MassBank/RMassBank/blob/master/R/webAccess.R

https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N
https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve.json?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N
https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve.xml?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N

@adelenelai would you be interested in looking into this?

We are looking at doing this initially database side to get DTXSIDs into records already created:
MassBank/MassBank-data#66
and
MassBank/MassBank-web#80

@adelenelai

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commented May 8, 2019

working on it

@meier-rene

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commented May 14, 2019

We have added this in MassBank. If you like you can skip this because its easy to post process records in MassBank.

@tsufz

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commented May 14, 2019

@meier-rene I don't agree to process everything with MassBank only. MassBank records should be applicable on a private repository with parsing tools without MassBank in game. DTXSID is an important identifier and thus it should be processed with RMassBank.

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commented May 16, 2019

Hi, EPA webservices seem to be down now, the links in @schymane 's original post don't work @ChemConnector
Are there new URLs which work?

@ChemConnector

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commented May 16, 2019

@schymane

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commented May 17, 2019

The services should be up again @adelenelai can you check if they work for you now?
See also MassBank/MassBank-data#68 for updates

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