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Wine Samples Red wines, 44 samples, produced from the same grape (100% Cabernet Sauvignon), harvested in different geographical areas, have been collected from local supermarkets in the area of Copenhagen, Denmark. Details on the geographical origins and number of wine samples analysed are given in Table 1. Table 1. Geographical origin of the analysed redContinue reading “Wine samples analyzed by GC-MS and FT-IR instruments”

Introduction A method for at-line quality assessment of a cultivation process is sought to 1) enable improved process control,2) enable faster detection of batch end point, and3) enable immediate quality assessment of final product. Fluorescence excitation-emission measurements are used because they are known to reflect important properties of the fermentation process. Several samples from manyContinue reading “Real time monitoring of a fermentation process”

Problem There really isn’t any problem here! But these simple fluorescence data are nice for illustrating different aspects of the trilinear PARAFAC model. They can be used for second order calibration, for working with systematically missing data, for imposing constraints, etc. The samples were generated and measured by Claus A. Andersson (KVL, DK). Get theContinue reading “Amino acid fluorescence data”

The datasets are from fluorescence Excitation Emission Matrix (EEM) measurements on human blood plasma samples (citrate plasma). The samples are a part of a larger sample set from a multi-centre cross sectional study conducted at six Danish hospitals of patients undergoing large bowel endoscopy due to symptoms associated with CRC1. The present sample set isContinue reading “Fluorescence on blood plasma for cancer diagnosis”

Every year, the Catalan Nutrition Center (CCNIEC) of the Institute for Catalan Studies (IEC) in Catalonia (Spain) recognizes the best doctoral theses’ in the field of food science and nutrition. In the current edition, our very own Beatriz Quintanilla Casas has been awarded the CCNIEC-Eroski Foundation 2022 Prize for her doctoral thesis, titled “Development ofContinue reading “Award best PhD thesis”

We are extremely happy and proud to announce our first official version of the PARADISe software. It transforms untargeted GC-MS data from large sample sets into peak tables in a very simple, robust and reproducible manner. And it is very easy to use. You can find it at where you can also find information onContinue reading “PARADISe for untargeted GC-MS”

If you do, you will have some pretty big shoes to fill because the position of the professorate of Age Smilde is now posted. You can find the details here.

For our Christmas lunch, we ran a large experiment on the effect of storage time of the mix of flour and honey used for cooking traditional Danish ginger bread hearts. Turns out, it is important. Here is Jesper Løve Hinrich working on the hearts.

Have you ever struggled with building complex decision trees with classification models? It can be very time consuming and you often are not sure you achieved optimal results. We have automated the process with the code AHIMBU that you can find here. You can read the paper about this in Journal of Chemometrics.

Here is (most of) the chemometrics group meeting up to discuss how we can best create synergy between our many projects on a cold November day in 2022