ACS Spring Meeting, New Orleans, US

Last week the ACS Spring meeting took place in New Orleans. From our group Anneli and Gordian participated with a talk and a poster, respectively. For both this was the first time to take part in an ACS meeting. ACS Spring meeting hosted about 10,000 participants with tens of sessions running in parallel and long working days from 8 in the morning to 9 in the evening, all filled with excellent talks and poster presentations. The parallel symposia at ACS Spring meeting covered topics in all branches of chemistry and beyond.

Gordian presenting his poster on self learning machine learning workflow for predicting retention time for chemicals detected with non-target screening.

On Sunday and Monday three sessions “Progress in Mass Spectrometry: Unambiguous Identification for Small Molecules” organized by PNNL took place. Anneli presented the overview of recent findings of our group in a talk “Prioritizing and elucidating the structure of toxic chemicals based on complementary empirical analytical information from LC/HRMS” where she focussed on how toxicity and concentration predictions can be made from the tandem mass spectra and how this can furthermore be used to prioritize the identification of the detected chemicals. In addition to mass spectrometry related sessions we also heard a number of talks on using machine learning to advance chemistry, where the main focus for us was on property predictions, uncertainty of the predictions, as well as active learning.

Anneli presenting in a symposia on Progress in Mass Spectrometry: Unambiguous Identification for Small Molecules