Advantages of a programmed temperature vaporizer inlet and parallel factor analysis in the determination of triazines in the presence of non-intentionally added substances by gas chromatography

Non-intentionally added substances (NIASs) are usually detected by acquiring mass spectra in full scan mode and then identifying the compounds corresponding to the unexpected peaks. High-resolution mass spectrometry detectors are frequently used, but this does not solve the problem that an NIAS can contribute to the abundance at m/z ratios that correspond to the fragmentation of other molecules. This problem leads to false negatives when identifying compounds, even in target analysis when the maximum permitted tolerances for relative ion abundances (SANCO/10684/2009) are taken into account. In this work, the introduction of different volumes of a test sample onto a GC/MS system that has a programmed temperature vaporizer inlet and is operating in full scan mode provides a data tensor. The proposed approach consists of considering the structure of the matrix of abundances of K m/z ratios acquired at J elution times for each chromatographic peak. Upon concatenating I of such matrices, a three-way tensor X is obtained, which is then decomposed using parallel factor analysis into as many factors as there are substances coeluting, thus providing the mass spectrum and the chromatographic profile for each of them. If the amount of an analyte changes significantly during the I injections, then it can be unequivocally identified. This procedure thus identifies coeluting NIASs, provides information about their mass spectra, and guarantees the identification and quantification of target compounds. In this work, it is used to determine five triazines in the presence of NIASs which match some of the m/z ratios of the triazines and coelute with them. Decision limits (CCα) of between 7.5 and 25.0 μg L(-1) were obtained.