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- The HighResNPS March 2021 libraries are ready to be downloaded from HighResNPS.com. The HighResNPS consensus libraries are available in the following formats:
(.sdf + .msp),
Structure Data File
(.xlsx)). The libraries contain 2105 compounds, of which, 1405 have fragment data.
- You can now receive the HighResNPS database with predicted retention times specific to your LC method. That’s retention times for over 2100 compounds!
- The main page of HighResNPS now contains the consensus data for all unique compounds. You can also view the consensus ("artificial") spectrum for compounds that have product ions recorded.
- Use Google Chrome for HighResNPS
Did you know...
- We will never agree on the NPS name, the SMILES string or the IUPAC name, but we can always agree on the InChIKey
- Duplicate NPS entries are welcome on HighResNPS. They help to self-validate the database and are used to make the “Consensus and unique” library. Ideally there should be 3 or more entries on each NPS.
- The webpage
can be very helpful for generating InChIKeys and SMILES
Can anyone provide the HR-MS/MS fragment data for:
How to Search part of InChIKey on HighResNPS
Adding compounds to HighResNPS
HighResNPS.com is a crowd-sourced mass spectral database for HR-MS screening of New Psychoactive Substances (NPS).
The database can be used for direct searches on compound names and exact mass of precursor and/or fragment ions.
Also, the database can be downloaded and converted to a suspect library for
Orbitrap MS and
HighResNPS.com currently contains more than
entries (where more than
entries are unique).
HighResNPS.com is only intended for a closed user group and not open to the general public.