Vol. 11, No 1, 2013 pp. 85 - 99
DOI 10.2298/FUPCT1301085B
UDC 519.237 : 581.192.2
MULTIVARIATE STATISTICAL TREATMENT OF PLANT EXTRACT COMPOSITIONAL DATA: AVERAGE MASS SCAN OF THE TOTAL ION CHROMATOGRAM (AMS) APPROACH
Polina D. Blagojević, Niko S. Radulović
Department of Chemistry, Faculty of Science and Mathematics, University of Niš, Višegradska 33, 18000 Niš, Serbia
E-mail: blagojevicpolina@gmail.com
Abstract. It was recently confirmed that relative abundances of m/z values of the average mass scan of the total GC chromatograms (AMS) are suitable variables for multivariate statistical comparison (MVA) of essential oils. These are even more applicable, reliable and faster than the traditionally used variablespercentages (peak areas) of individual oil constituents. Herein, we have explored if AMS-derived variables are appropriate for MVA comparison of plant solvent extract compositional data. To achieve this, average mass scans of the total GC chromatograms and chemical compositions (relative percentages) of eight diethyl ether extracts (six different species; samples were analyzed using GC-FID and GC-MS; data from the literature) were separately compared using two MVA methods: agglomerative hierarchical clustering analysis and principal component analysis. The obtained results strongly suggest that MVA of complex volatile mixtures (GC-MS analyzable fractions of plant solvent extracts), using the corresponding AMS, could be considered as a promising time saving tool for easy and reliable comparison purposes. The AMS approach gives comparable or even better results than the traditional method.
Key words: Principal component analysis, hierarchical clustering analysis, average mass scan of the total ion chromatogram, diethyl ether extract, plant volatiles
MULTIVARIJANTNO STATISTIČKO POREĐENJE HEMIJSKOG SASTAVA BILJNIH EKSTRAKATA: USREDNJENI MASENI SKEN UKUPNOG JONSKOG HROMATOGRAMA, UMS-PRISTUP
Nedavno je pokazano da se relativne zastupljenosti m/z vrednosti usrednjenih masenih skenova ukupnih jonskih hromatograma (UMS) mogu koristiti kao varijable pri multivarijantnoj statističkoj analizi (MVA) etarskih ulja. Ovaj tip varijabli se lakše primenjuje, daje pouzdanije i brže rezultate nego tradicionalne promenljive - procenti (površine ispod pikova) pojedinačnih sastojaka ana-liziranih ulja. U ovom radu smo ispitivali primenjivost UMS-varijabli za MVA poređenje hemijskog sastava odabranih biljnih ekstrakata. Da bi ovo postigli, usrednjeni maseni skenovi ukupnih jonskih hromatograma i hemijski sastavi (procentualna zastupljenost) 8 dietil-etarskih ekstrakata (6 različitih biljnih vrsta; ekstrakti su analizirani korišćenjem GC-FID i GC-MS analiza; literaturni podaci) su zasebno upoređivani korišćenjem dve MVA metode: hijerarhijske klaster analize i analize glavne komponente. Dobijeni rezultati ukazuju na to da se MVA analiza složenih smeša isparljivih (pod uslovima GC-MS analize) jedinjenja, zasnovana na primeni UMS varijabli, može koristiti za njihovo lako, brzo i pouzdano poređenje. UMS pristup daje uporedive, ili čak bolje rezultate u odnosu na tradicionalni metod.
Ključne reči: Analiza glavne komponente, hijerarhijska klaster analiza, usrednjeni maseni sken ukupnog jonskog hromatograma, dietil-etarski ekstrakt, isparljiva biljna jedinjenja