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FAO-WHO-JECFA CID Spectra #1

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barupal opened this issue Sep 9, 2024 · 2 comments

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barupal commented Sep 9, 2024

Hi Tuan ( @NTuan-Nguyen ),
Can you please simulate the CID spectra for attached compounds ?
Thanks !
Dinesh

FAO_WHO_JECFA_Chemical_List_IDSL_ICEBERG_input.csv

Member

NTuan-Nguyen commented Sep 13, 2024

Hello Dinesh,

The simulated spectra is available at:
https://zenodo.org/records/13760266

tobigithub commented Sep 21, 2024

3602 unique inchikeys in FAO_WHO_JECFA_Chemical_List_IDSL_ICEBERG_input.csv and 3434 unique InChIKeys in output.

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