The term "volatilomics" refers to metabolomic approaches for gas phase analysis, which are characterized by an extensive use of modern machine learning strategies to cope with the complex and typically high-dimensional data. This talk will explain the principles of volatilomics and dive into data analysis methods used. It will cover application examples from food analysis and biotechnology to demonstrate the potential of gas phase based metabolomic approaches and finally explain current limitations and future possibilities. 

Owing to the fact that obtaining useful information from complex analytical systems is one of the keys to make correct decisions about the systems under study, in this presentation, the capabilities and versatility of multivariate curve resolution (MCR) methods are discussed in light of the nowadays issues in qualitative and quantitative analysis in gas chromatography (GC). In this regard, classification of MCR methods, data structures, data arrangement, bilinear model, and pros and cons of MCR methods is presented. Then, MCR scenarios for qualitative and quantitative purposes in analytical chemistry are discussed in the course of some of the recent applications of MCR methods. Furthermore, multivariate analytical figures of merit for evaluation of the quality of MCR solutions are presented. 

Chemical information forms an important part of traits used in plant breeding selection. These quality parameters are typically measured in the lab through costly and/or time intensive means. Near-infrared spectroscopy (NIRS), in the lab or on the harvester, offers a high throughput means of estimating properties, such as Protein, Starch and Sugar, providing reliable data in real-time and at minimal cost. This talk will explain the impact of representative sampling, sample processing and subsequent multivariate modeling on the prediction accuracy. 

Ein Highlight des diesjährigen Doktorandenseminars in Mann-heim bildet die Exkursion zum Kompetenzzentrum Analytik der BASF am 31.07.2024. Nähere Informationen zur Anfahrt und dem Rahmenprogramm kann hier eingesehen werden.

Einmal jährlich findet die Mitgliederversammlung des AK Chemometrik und Qualitätssicherung statt. Wie in den letzten Jahren soll diese auch in diesem Jahr als Hybrid-Veranstaltung (in Präsenz in Mannheim und online) stattfinden. Neben den Mitgliedern des AK sind auch Gäste und Nicht-Mitglieder des AK ausdrücklich eingeladen! Der aktuelle Stand der Tages-ordnung kann hier eingesehen werden.