Resolving of challenging gas chromatography-mass spectrometry peak clusters in fragrance sample using multicomponent factorization approaches based on polygon inflation algorithm

چکیده مقاله

Analysis of fragrance composition is very important both for fragrance producer and consumers. Unravelling of fragrance formulation is necessary for quality control, competitor and trace analysis. Gas chromatography- mass spectrometry (GC-MS) has been introduced as the most appropriate analytical technique for this type of analysis. Because of common problems of chromatographic data such as spectral background, baseline offset and specially overlapped peaks, accurate quantitative and qualitative analysis could be failed. Some chemometric modelling techniques have been introduced to overcome these problems and obtained well resolved chromatographic profiles [1]. The main drawback of these methods is rotational ambiguity or nonunique solution that is represented as area of feasible solutions (AFS). Polygonal inflation algorithm (PIA) is an automatic and simple to use algorithm for numerical computation of AFS [2]. In this study, the extent of rotational ambiguity in MCR solutions is calculated by MCR-BAND and PIA methods. The ability of PIA algorithm in resolving GC-MS data sets is evaluated by simulated GC-MS data in comparison with other popular MCR methods by different initial estimation methods. Also two typical challenging area of total ion chromatogram (TIC) of commercial fragrances with overlapped peaks were survived by PIA to investigate the possibility of qualitative and quantitative analysis.