Identification of photodegradation products of Escitalopram

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]


MICHEM @ XXIX Congresso della Divisione di Chimica Analitica

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”.

Giacomo Baccolo PhD defense

Today Giacomno Baccolo successfully defended his PhD thesis: “Chemometrics approaches for the automatic analysis of metabolomics GC-MS data”. His thesis deals with the presentation of a new approach called AutoDise to extract meaningful chemical signals from GC-MS data in an automatic way.
If you are interested, the PhD thesis can be downloaded here:

ChemTastesDB: database for molecular tastants

ChemTastesDB is a database that includes curated information of 2944 molecular tastants. For each molecule the following information is provided: name, PubChem CID, CAS registry number, canonical SMILES string, class taste. The molecular structure in the HyperChem (.hin) format of each chemical is provided. The database is now available on Zenodo:

Cecile Valsecchi PhD defense

Today Cecile Valsecchi successfully defended her PhD thesis: “Advancing the prediction of Nuclear Receptor modulators through machine learning methods”. She studied potential interactions between chemicals and nuclear receptors, with the dual purpose of developing in silico tools to search for new modulators and to identify possible endocrine disrupting chemicals.
Congrats! Really a great job!
If you are interested, the PhD thesis can be downloaded here:

Kohonen and CPANN Toolbox: new release 4.5 out!

A new release of the Kohonen and CPANN Toolbox (for Matlab) is now available! The toolbox is a collection of MATLAB modules for calculating Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks. In this new release, it is possible to have calculation on a GPU and RAM usage has been optimised to better deal with big data. The toolbox can be downloaded here.