Electrospray Ionization Efficiency prediction tool
Posted: Thu Sep 19, 2024 7:49 pm
by w_o_a
Hello All,
Is there any free or commercial electrospray ionization efficiency prediction tool for small molecules which can preferably handle INCHI or SMILES code?
Thanks
Re: Electrospray Ionization Efficiency prediction tool
Posted: Mon Oct 07, 2024 11:11 am
by danastley
Hi,
The CFM-ID website can be slightly useful for this.
https://cfmid.wishartlab.com/
It's compatible with INCHI and SMILES. It predicts fragments when you input the sequence, polarity and adduct type. Not super customisable but it's something!
Re: Electrospray Ionization Efficiency prediction tool
Posted: Tue Oct 29, 2024 3:06 pm
by H.Thomas
Hi, maybe these articles can help you:
Machine learning for absolute quantification of unidentified compounds in non-targeted LC/HRMS
https://www.mdpi.com/1420-3049/27/3/1013/pdf
Electrospray ionization efficiency predictions and analytical standard free quantification for SFC/ESI/HRMS
https://pubs.acs.org/doi/pdf/10.1021/jasms.3c00156
Towards the electrospray ionization mass spectrometry ionization efficiency scale of organic compounds
https://analyticalsciencejournals.onlin ... 2/rcm.3371
Ionization efficiency ladders as tools for choosing ionization mode and solvent in liquid chromatography/mass spectrometry
https://analyticalsciencejournals.onlin ... 2/rcm.8545
not exactly what you were searching for, but AFAIK that's all there is.
Re: Electrospray Ionization Efficiency prediction tool
Posted: Tue Oct 29, 2024 3:15 pm
by H.Thomas
I forgot one important article:
Electrospray Ionization Efficiency Scale of Organic Compounds
https://pubs.acs.org/doi/10.1021/ac902856t