For any mass spectrometry based analytical assay it is considered best practice to include mechanisms for assessing the quality of acquired analyte concentrations. This is particularly important for untargeted metabolomics, where many hundreds of metabolites may be (relatively) quantified in parallel, with metabolite identification performed post hoc, making it is impossible to calibrate each metaboliteContinue reading “Watch “A Data-Driven Framework for Metabolomics Quality Control””
Author Archives: Rasmus Bro
A Data-Driven Framework for Metabolomics Quality Control
Please join the webinar “A Data-Driven Framework for Metabolomics Quality Control” on Oct 21 at 15 CET. We will make the recording available later at our Youtube channel.
How to know how well your clustering is working
Join the webinar by Roberto Todeschini Monday Sept 30, 2024 at 15 CET. See more here: https://www.linkedin.com/events/mondaywebinar-clustervalidityin7241719089453252608/comments/
Untargeted GC-MS
We have been working with untargeted GC-MS for decades here so it is about time that we now finally put some data out there for you to play with. The first data set comes from a bachelor project on apple wine fermentation. Have fun! https://ucphchemometrics.com/applewine/
Honey fluorescence
Have a look at https://ucphchemometrics.com/honey/ for a dataset of approximately 100 EEMs of honey from different varieties.
Function for scatter interpolation in fluorescence data
We keep finding that we left out some data sets and functions when we transferred to our new home page here. So keep sending us notifications if you miss something. We now put the function for scatter interpolation for EEM data online again at https://ucphchemometrics.com/eemscat.
An interface for control charts
We have made a small interactive program for learning about Control Charts (Shewhart, CUMSUM). The program is an educational tool, that has been made freely available. The app runs in MATLAB either locally hosted or through MATLAB online. A small user guide is available . Note, the program can be made available as a standaloneContinue reading “An interface for control charts”
Processing GC-MS made easy
Are you interested in learning a simple and free tool for turning untargeted GC-MS data into peak tables. And do so with less time, less user-dependence and with more analytes recovered. Then you may want to learn how to use PARADISe, a stand-alone Windows program for just that. We are running a two-day course onContinue reading “Processing GC-MS made easy”
Wine samples analyzed by GC-MS and FT-IR instruments
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”
Real time monitoring of a fermentation process
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”