Milano Chemometrics and QSAR Research Group
Department of Earth and Environmental Sciences – University of Milano-Bicocca
We have published a new chapter, which is a tutorial for training multitask neural networks in the framework of QSAR modelling, have a look here: https://doi.org/10.1007/978-3-031-20730-3_8
Valsecchi, C., Grisoni, F., Consonni, V., Ballabio, D., Todeschini, R. (2023). Multitask Learning for Quantitative Structure–Activity Relationships: A Tutorial. In Machine Learning and Deep Learning in Computational Toxicology. Computational Methods in Engineering & the Sciences. (Hong, H., eds), Springer
We have contributed with a chapter about chemometric methods used in the framework of food authenticity (Authenticity and Chemometrics basics) in the book Chemometrics and Authenticity of Foods of Plant Origin, CRC Press, here the link
Out a new publication: “From the streets to the judicial evidence: determination of traditional illicit substances in drug seizures by a rapid and sensitive UHPLC-MS/MS-based platform”, have a look here.
In 2022 we registered more than 1.000 dowloads of our toolboxes and datasets, which are freely available from our webiste: https://michem.unimib.it/download/
The 11th Colloquium Chemiometricum Mediterraneum (CCM XI 2023) will take place in Padova (Italy) from 27 till 30 June 2023. The conference brings an outstanding and unique opportunity for exchanging knowledge on leading edge developments. The 11th Colloquium Chemiometricum Mediterraneum welcomes all contributions on classical tools and new tools in Chemometrics. The website of the conference is the following: https://ccm2023.gruppochemiometria.it/
Il Gruppo Divisionale di Chemiometria della Divisione di Chimica Analitica della Società Chimica Italiana organizza un appuntamento per l’approfondimento di tematiche di interesse chemiometrico: Chemometrics Open Day – La Chemiometria oggi, che si svolgerà giovedì 9 febbraio 2023 dalle ore 9.00.
Alla opening lecture del prof. Telmo Pievani (filosofo della Scienza, evoluzionista e divulgatore scientifico), seguirà una sessione di presentazioni e testimonianze dell’utilizzo e applicazione della chemiometria in vari contesti industriali ed infine un momento di discussione.
Informazioni e form per la registrazione all’evento sono disponibili al seguente link: https://www.gruppochemiometria.it/index.php/chemometrics-open-day
We have developed a new analytical method for the identification of photodegradation products of Escitalopram, details are published here: Termopoli, V., Consonni, V., Ballabio, D., Todeschini, R., Orlandi, M., Gosetti, F. (2022) Identification of photodegradation products of Escitalopram in surface water by HPLC-MS/MS and preliminary characterization of their potential impact on the environment, Separations, 9, 289 [link]
Today Emmanuel Cruz discussed the results after the first year of his PhD project “Geochemical study of sulfide minerals persistence in the sedimentary records” here at Milano Chemometrics and QSAr Research Group. Looking forward to see what’s next!
We were at the XXIX Congresso della Divisione di Chimica Analitica (MIlazzo, 11 – 15 Settembre), where Roberto presented the study “The cluster validity indices: a comprehensive review and multiple comparison by chemometrics methods”, Fabio “Identification of photodegradation products of escitalopram in surface water by HPLC-MS/MS” and Veronica won the best poster award for the category forense e tossicologia “From the streets to the law-enforcement authorities: a rapid and sensitive uhplc-ms/ms method for the determination of 13 illicit substances in drug seizures”.
Multi-task neural networks and molecular fingerprints to enhance compound identification from LC-MS/MS data, Molecules (2022), 27, 5827 [link]. Data to reproduce the results are available at our website: https://michem.unimib.it/download/data/lc-ms-ms-to-fingerprints-dataset/