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The state of California is working with one, but I’m not working on that project. Perhaps @mccord can share?
Have you considered running these through any in silico fragmenters? Even the “MassSpec Scissors” in ChemSketch could be enlightening.
I’d personally reach out to Angela Batt since she has a Waters QTOF. This just got published, but if I remember correctly points to other papers for some of the methods parameters. https://doi.org/10.1021/acs.est.3c07514
*Disclaimer, not a statistician*
Volcano plots? This plots the fold change versus p-value (significance). Anything outside some set criteria in both axes would be the ones to look at.I’m not a very good statistician, but your setup reminded me strongly of this one: https://doi.org/10.1021/acs.est.3c07514
Brunelle, L. D., et al. (2024). “De facto Water Reuse: Investigating the Fate and Transport of Chemicals of Emerging Concern from Wastewater Discharge through Drinking Water Treatment Using Non-targeted Analysis and Suspect Screening.” Environmental Science & Technology 58(5): 2468-2478.I just read the paper this week, and don’t know that they performed stats tests, but rather qualitatively reviewed the data. Perhaps that’s a good approach here?
