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The objective of the project is to develop on-line, real-time, and noninvasive process control tools of coffee roasting that help deliver a consistent and high-quality coffee aroma. The coffee roasting process was analyzed by direct injection of the roaster gas into a time-of-flight mass spectrometer and ionized either by resonance enhanced multiphoton ionization (REMPI) at 266 and 248 nm or vacuum ultraviolet single-photon ionization (VUV-SPI) at 118 nm. The VUV ionization scheme allows detecting mainly the most volatile and abundant compounds of molecular mass below 100 m/z, while REMPI ionizes mainly aromatic compounds of molecular mass larger than 100 m/z. Combining the compounds ionized by resonant and single-photon ionization, approximately 30 volatile organic compounds are monitored in real time. Time-intensity profiles of 10 important volatile coffee compounds were discussed in connection with their formation chemistry during roasting. Applying multivariate statistics (principle component analysis) on time-intensity traces of nine volatile coffee compounds, the roasting degree could be traced as a consistent path in the score plot of the two most significant principle components (including 68% of the total variance), for a range of roasting temperatures (200-250 degrees C).

The formation of 4-vinylguaiacol, guaiacol, and phenol during coffee roasting was monitored in real-time, using resonance enhanced multiphoton ionization and time-of-flight mass spectrometry. A model is proposed, based on two connected reaction channels. One channel, termed the "low activation energy" channel, consists of ester hydrolysis of 5-FQA followed by decarboxylation of the ferulic acid to form 4-vinylguaiacol, and finally polymerization at the vinyl group to form partly insoluble polymers (coffee melanoidins). The second "high activation energy" channel opens up once the beans have reached higher temperatures. It leads to formation of guaiacol, via oxidation of 4-vinylguaiacol, and subsequently to phenol and other phenolic VOCs. This work aims at developing strategies to modify the composition of coffee flavor compounds based on the time-temperature history during roasting.

A newly developed, mobile laser mass spectrometer (resonance-enhanced multiphoton ionization - time-of-flight mass spectrometer, REMPI-TOFMS) was applied to on-line measurements at a waste incineration pilot plant. REMPI-TOFMS combines the optical selectivity of resonance-enhanced multiphoton ionization with a time-of-flight mass analysis to give a two-dimensional analytical method. Special care was taken to build up a sampling and inlet system suitable for on-line measurements of large, semivolatile polycyclic aromatic hydrocarbons (PAHs). An effusive molecular beam inlet in combination with a fixed frequency UV laser (Nd:YAG at 266 nm or KrF excimer at 248 nm) was used. Under these conditions, many different PAHs can be ionized selectively from the complex flue gas matrix. For example, the achieved detection limit for naphthalene is in the 10 parts-per-trillion by volume (pptv) concentration range. Calibration was performed by using external concentration standards supplied in low ppbv concentrations. The instrumentation is sufficiently robust to be operated under industrial conditions at incineration plants, for instance. The REMPI mass spectra can be acquired at 5-50 Hz. Time profiles of the concentrations of different PAHs in the flue gas were monitored with a time resolution of 200 ms. Significant variations in the concentration profile of several PAHs up to mass 276 amu (e.g., benzo[ghi]perylene) and methylated PAHs have been observed while combustion parameters were changing. In summary, it was demonstrated that laser mass spectrometry (REMPI-TOFMS) enables a real-time on-line trace analysis of combustion flue gases or industrial process gases.