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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](https://github.com/user-attachm…
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## Protocol
[In vivo instructions.pdf](https://github.com/user-attachments/files/17026702/In.vivo.instructions.pdf)
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Hi,
Thanks for putting together the code and documentation. I’ve been enjoying getting into the code and exploring with it a bit.
Our group has some compounds that have CD3 or CD2 in them and s…
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Upon obtaining the crystal data of the merges, we have been analyzing PyMol sessions for a potential site for covalent modification. The analysis seems to suggest Cys34 could be an interesting residue…
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We need to remove duplicates, especially when one of them is in the NIST database (so they give different dG'0 predictions). One example is S7P (C00281 and C05382, where we must remove the former).
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Hi, this is more of a general question than an issue. I am using patRoon for non-target analysis but I spiked some known compounds into all of my samples to validate the non-target analysis. During fo…
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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_c…
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## FEATURE REQUEST
### Inspiration
TraceBase provides a unique opportunity to generate a Knowns list that a researcher could export and use when curating Peak Groups in Maven or El-Maven.
…
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Very rare; randomly appear on the map and are not produced by any vents.
When placed, undergoes Alpha Decay which releases a Helium + another element. The other element remains in place and release…
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Need a mechanism to upload compound aliases. Probably a CSV, indexed by smiles string.
Need a way to see aliases in LHS. Probably tooltip.
Need a way to find by alias. Likely, search butto…