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!
News
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”.
Chemometrics to enhance compound identification
Here our latest publication: “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/
XXIX Congresso della Divisione di Chimica Analitica
The next XXIX Congresso della Divisione di Chimica Analitica will be held in Milazzo (Italy) on 11 – 15 September 2022, info here: https://www.analitica2022.chim.it/index.php/it/
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: https://michem.unimib.it/download/phd-thesis/
Chemometrics in Analytical Chemistry Conference 2022
The 18th Chemometrics in Analytical Chemistry Conference will be held on 29 August-02 September, 2022 in Rome (Italy). All info here: https://cac2022.sciencesconf.org/
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: https://zenodo.org/record/5747393#.Yhnx8ujMKUk
Multitask neural networks to predict molecular activity on nuclear receptors
Our paper dealing with the application of multitask neural networks to predict molecular activity on nuclear receptors is now published, have a look here: https://doi.org/10.1002/cem.3325
Workshop del Gruppo di Chemiometria
Il prossimo Workshop del Gruppo di Chemiometria si terrà a L’Aquila dal 30 maggio al 1° giugno 2022. Il Workshop manterrà l’impostazione tradizionale: ciascun gruppo di ricerca/ente/azienda/singolo partecipante potrà richiedere uno slot temporale personalizzabile (tra 10 e 60 minuti) per la presentazione orale delle proprie attività chemiometriche in ambito di di ricerca, didattica e applicazioni.
Per maggiori informazioni: http://www.gruppochemiometria.it/index.php/workshop
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: https://michem.unimib.it/download/phd-thesis/