Identification of volatiles from heated tobacco biomass using direct thermogravimetric analysis – mass spectrometry and target factor analysis

Publication date: Available online 19 August 2018Source: Thermochimica ActaAuthor(s): Ashley Davies, James Thomas Grant Nicol, Chuan Liu, John Tetteh, Kevin McAdamAbstractTarget Factor Analysis (TFA) was used to identify full spectral profiles in the presence of complex overlapping signals in mass spectrometry data. This allowed interpretation of direct thermogravimetric analysis-mass spectrometry (TGA-MS) data from two varieties of tobacco biomass, heated below 350 °C. Previous TGA-MS approaches reported in biomass research use Selected Ion Monitoring (SIM) to monitor specific ions in the evolved gases. This cannot distinguish between isobaric mass fragments, and is challenged by the complex mixture of volatiles evolved from tobacco biomass. The TFA approach instead uses the complete reference mass spectra of the target compounds. Eighteen mass spectral references were used as target compounds to test their qualitative presence, based on correlations between the target spectra and the predicted spectra from the TFA process. Both simulated and experimental data sets were used to evaluate this approach.Empirical statistical analysis recommended 7 or 8 principal components for our data, but investigating predictive capabilities beyond these levels revealed correlation trends and enhanced analytical insights. Based on this multivariate analytical strategy, which we call a “deep search”, it was found that there was a distinction between identifiable and nonidentifiable spe...
Source: Thermochimica Acta - Category: Chemistry Source Type: research