Electrospray Ionization Efficiency prediction tool

[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

[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!

[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.

[H.Thomas]

I forgot one important article:
Electrospray Ionization Efficiency Scale of Organic Compounds
https://pubs.acs.org/doi/10.1021/ac902856t