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PFAS in-silico spectra #4

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barupal opened this issue Sep 18, 2024 · 1 comment

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barupal commented Sep 18, 2024

Hi @NTuan-Nguyen ,
Can you please predict spectra for these PFAS compounds ( https://comptox.epa.gov/dashboard/chemical-lists/PFAS8a7v3 ) ? It needs to be [M-H]- adduct in the ESI- mode.
PFAS_comptox_dashboard_PFAS8a7v3_neg.xlsx
Thanks!
Dinesh

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NTuan-Nguyen commented Sep 18, 2024

Hello,

The generated spectra with [M-H]- adduct is available at:
https://zenodo.org/records/13787862

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