Related Experiment Video
Updated: Jul 21, 2026

Tuning a Parallel Segmented Flow Column and Enabling Multiplexed Detection
Published on: December 15, 2015
The high-resolution molecular portrait of coffee: A gateway to insights into its roasting chemistry and comprehensive
Stefan A Pieczonka1, Anna Dzemajili2, Silke S Heinzmann3
1Analytical Food Chemistry, TUM School of Life Sciences, Technical University of Munich, Freising, Germany; Analytical BioGeoChemistry, Helmholtz Association, Helmholtz Munich, Neuherberg, Germany.
Abstract:
The direct-infusion of 130 coffee samples into a Fourier-transform ion cyclotron mass spectrometer (FT-ICR-MS) provided an ultra-high resolution perspective on the molecular complexity of coffee: The exceptional resolving power and mass accuracy (± 0.2 ppm) facilitated the annotation of unambiguous molecular formulas to 11,500 mass signals. Utilizing this molecular diversity, we extracted hundreds of compound signals linked to the roasting process through guided Orthogonal Partial Least Squares (OPLS) analysis. Visualizations such as van Krevelen diagrams and Kendrick mass defect analysis provided deeper insights into the intrinsic compositional nature of these compounds and the complex chemistry underlying coffee roasting. Predictive OPLS-DA models established universal molecular profiles for rapid authentication of Coffea arabica versus Coffea canephora (Robusta) coffees. Compositional analysis revealed Robusta specific signals, indicative of tryptophan-conjugates of hydroxycinnamic acids. Complementary LC-ToF-MS2 confirmed their compound class, building blocks and structures. Their water-soluble nature allows for application across raw and roasted beans, as well as in ready-made coffee products.
More Related Videos
08:43PTR-ToF-MS Coupled with an Automated Sampling System and Tailored Data Analysis for Food Studies: Bioprocess Monitoring, Screening and Nose-space Analysis
Published on: May 11, 2017
10:13Using Capillary Electrophoresis to Quantify Organic Acids from Plant Tissue: A Test Case Examining Coffea arabica Seeds
Published on: November 12, 2016
Related Concept Videos
Molecular Models
Imaging Biological Samples with Optical Microscopy
In optical microscopy, the specimen to be viewed is placed on a glass slide and clipped on the stage...
Overview of Electron Microscopy
Electron Microscope Tomography and Single-particle Reconstruction
Electron Tomography
Electron tomography can be performed either in TEM or STEM (scanning transmission...
Overview of Microscopy Techniques
Three-Dimensional Microscopy in Microbiology