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cpanse / uvpd

Ultra HRMS in combination with UVPD fragmentation for enhanced structural identification of organic micropollutants
https://doi.org/10.3390/molecules25184189
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Isobaric masses #4

Open jjGG opened 6 years ago

jjGG commented 6 years ago

Would be interesting if isobaric substances (or close to isobaric.. ppm error = 10 ppm) are in the same cluster or not.. Idea: flag isobarics, count isobarics, .. To be done by CP ;)

andreamizzi commented 6 years ago

we can plot fingerprints vs mass, but as far as i know the pubchem fingerprint doesn't consider masses at all: ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt