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1

Simultaneous component analysis as an interesting preliminary data analysis method in GC-MS – An example of headspace screening of Polish grasses

Wróbel-Szkolak Joanna, Cwener Anna, Pietraś Rafał, Komsta Łukasz

Acta Chromatographica

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2024

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Vol. 36, no. 1

52--58

EN

70 species of grasses family (Poaceae), coming from genera: Agrostis, Alopecurus, Anthoxanthum, Apera, Arrhenatherum, Avena, Brachypodium, Briza, Bromus, Calamagrostis, Corynephorus, Cynosurus, Dactylis, Danthonia, Deschampsia, Digitaria, Echinochloa, Elymus, Eragrostis, Festuca, Glyceria, Helictotrichon, Hierochloe, Holcus, Hordeum, Koeleria, Leymus, Lolium, Milium, Molinia, Nardus, Panicum, Phalaris, Phleum, Phragmites, Poa, Saccharum and Setaria, collected mostly from natural stands in Poland during 2020 season, were subjected to GC-MS fingerprinting of headspace volatile fraction above dried material. Obtained mass spectrometry data were analyzed by means of principal component analysis (PCA) and hierarchical cluster analysis (HCA). Five species: Glyceria maxima (Hartm.) Holmb., Lolium multiflorum Lam., Hordeum jubatum L., Bromus tectorum L. and Bromus secalinus L. were identified as outliers, which is consistent with our earlier analysis by thin layer chromatography. These species deserve further look and their outliance is orthogonal to coumarin content, which was independently observed for odorant species of grasses.

2

Zastosowanie spektrometrii oscylacyjnej w analizie fitozwiązków i substancji odżywczych w produktach naturalnych i spożywczych

Mazurek Sylwester, Szostak Roman

Wiadomości Chemiczne

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2023

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[Z] 77, 7-8

745--774

EN

The prevalence of lifestyle diseases and trends related to healthy eating contribute to the constant search for chemical compounds with specific biological activity. Studies are conducted on plants and substances of natural origin that have been used in medicine for millennia. Techniques of vibrational spectroscopy are an underrated group of methods enabling direct analysis of plant raw material and food in their native forms. The presented examples of Arabidopsis tissues, various species and hybrids of poplar and Cistus herb classification, as well as quantitative analyses of active compounds in plant material and pharmaceutical products and determination of physicochemical parameters of common food (i.e. milk, yoghurts, pasta and flour), demonstrate the possibility of using vibrational spectroscopy for comprehensive analysis of samples of natural origin. Typical measurement techniques and chemometric methods are briefly described in this paper. The scheme of quantitative analysis based on vibrational spectra is shown and the impact of selected experimental parameters on the accuracy of the obtained results is discussed. The imaging techniques used to analyse the changes in plant tissue structures caused by genetic mutations were also presented.

3

Analiza składu pierwiastkowego biowęgla z wykorzystaniem spektrometrii ICP-OES i metod chemometrycznych

Kozak Marek

Nafta-Gaz

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2023

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R. 79, nr 9

611--617

PL

W pracy wykonano oznaczenia 20 pierwiastków w próbkach karbonizatów otrzymanych w wyniku pirolizy biomasy stałej pochodzenia roślinnego oraz próbki osadów ściekowych – biomasy stanowiącej uboczny produkt procesu oczyszczania ścieków. Najniższe stężenia pierwiastków oznaczono w karbonizatach biomasy roślinnej otrzymanych z trocin sosnowych, natomiast najwyższe w próbkach karbonizatów osadów ściekowych. Ten ostatni rodzaj odpadów z procesu oczyszczania ścieków zawierał największe stężenia takich składników mineralnych jak: wapień, magnez, żelazo, siarka i fosfor, lecz także metali ciężkich: chromu, miedzi, niklu, molibdenu, ołowiu, wanadu i cynku. W karbonizatach otrzymanych z materiału roślinnego w najwyższych stężeniach oznaczono: potas, wapń, magnez i fosfor – makroelementy niezbędne do prawidłowego zachowania funkcji życiowych roślin. W celu określenia prawidłowości oraz relacji występujących pomiędzy danymi pomiarowymi zastosowano metody chemometryczne. W badaniach wykorzystano analizę wiązkową (ang. cluster analysis), tzn. metodę grupowania badanych próbek w taki sposób, aby obiekty podobne znajdowały się w tej samej grupie. W wyniku przeprowadzenia obliczeń otrzymano cztery skupienia. Dla każdego skupienia obliczono średnie stężenia pierwiastków wchodzących w jego skład oraz sumaryczne stężenie oznaczanych pierwiastków. Skupienia te to dwa składające się z próbek jednego rodzaju i pozostałe dwa, z których każde zawierało dwie różnego rodzaju próbki. Zaobserwowano, że w przypadku próbek biomasy roślinnej (skorupy orzechów włoskich), dla których zastosowano dwa odmienne sposoby ogrzewania, próbki tego samego rodzaju zostały zaklasyfikowane do różnych skupień: pierwszego – po ogrzewaniu tradycyjnym i drugiego – po ogrzewaniu mikrofalowym. W warunkach prowadzenia procesu pirolizy z wykorzystaniem ogrzewania mikrofalowego oznaczono badane pierwiastki w stężeniach 2–4 razy wyższych, niż gdy proces był prowadzony w tej samej temperaturze, ale z użyciem ogrzewania tradycyjnego.

EN

In this work, 20 elements were determined in samples of carbonizates obtained as a result of pyrolysis of solid biomass of plant origin as well as samples of sewage sludge, a by-product of the sewage treatment process. The lowest concentrations of elements were determined in plant biomass chars obtained from pine sawdust, whereas the highest ones in the samples of sewage sludge chars. The latter type of waste from wastewater treatment process contained the highest concentrations of such minerals as: calcium, magnesium, iron, sulfur and phosphorus, but also heavy metals: chromium, copper, nickel, molybdenum, lead, vanadium and zinc. In the pyrolysis chars obtained from plant material, the following macroelements: potassium, calcium, magnesium and phosphorus, necessary for the proper maintenance of plant vital functions, were determined at the highest concentrations. Chemometric methods were employed to determine the regularities and relationships between the measurement data. Cluster analysis, a method of grouping the tested samples in such a way that similar objects are in the same group, was used for the study. As a result of the calculations, four clusters were obtained. For each cluster, the average concentrations of the constituent elements and the total concentration of the determined elements were calculated. Among these clusters were two, consisting of samples of one type and the other two, each containing two different types of samples. It was observed that for samples of plant biomass (walnut shells) for which two different types of heating methods were used, samples of the same type were classified into different clusters: the first (traditional heating) and the second (microwave heating). Under the conditions of the pyrolysis process with the use of microwave heating, the concentrations of the tested elements were determined 2–4 times higher than when the process was carried out at the same temperature, but with the use of traditional heating.

4

Quality evaluation of Codonopsis Radix through high performance liquid chromatography fingerprint combined with chemometrics and simultaneous determination of five characteristic ingredients

An Qi, Sun Hong, Wu Linzhi, Liu Liangliang, Chen Sue

Acta Chromatographica

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2023

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Vol. 35, no. 3

247--258

EN

Codonopsis Radix (CR) is recorded as the roots of Codonopsis pilosula, C. pilosula var. modesta and Codonopsis tangshen. It is difficult to evaluate the quality of CR because of the existence of many original plants. In this paper, a strategy integrating chromatographic analysis and chemometrics for the quality control of CR is proposed. Systematic analysis of the chemical composition of CR was achieved through high performance liquid chromatography (HPLC) fingerprinting. Based on the HPLC fingerprinting data, chemometrics, including unsupervised principal component analysis (PCA) and supervised orthogonal partial least squares-discrimination analysis (OPLS-DA), were applied to classify all CR samples. Components with variable importance in projection values higher than 1 in the OPLS-DA model were selected as potential chemical markers for distinguishing the origins of CR. Finally, an HPLC method was validated for determining the five characteristic ingredients in the CR samples. HPLC characteristic fingerprints showed 17 common peaks for C. pilosula, 13 for C. pilosula var. modesta, and 9 for C. tangshen, and all of them showed good similarity (>0.9). Additionally, there were 9 common peaks for all CR samples with relatively poor similarity, ranging from 0.607 to 0.970. PCA could differentiate CR from the three origins, except for a partial overlap between C. pilosula and C. pilosula var. Modesta, and the OPLS-DA model achieved excellent classification results. Eight components (peaks 12, 8, lobetyolin, 10, codonopsin І, syringin, 3, and 11) were selected as potential chemical markers. There was a large discrepancy in the contents of the five characteristic ingredients in all samples, with the relative standard deviation ranging from 36.0% (lobetyolin) to 85.9% (atractylenolide Ⅲ). The average contents of the five characteristic ingredients were similar between C. pilosula and C. pilosula var. modesta samples and notably higher than those of C. tangshen samples. Consequently, a rapid, precise, and feasible strategy was established for the discrimination and quality control of CR with different origins.

5

Zastosowanie metod chemometrycznych w ocenie jakości wód zbiorników Jeziorsko i Sulejów

Szczukocki Dominik, Krawczyk Barbara, Czarny-Krzymińska Karolina, Skierska Emilia, Mikinka Igor

Gospodarka Wodna

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2022

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Nr 11

2--11

PL

Praca stanowi próbę zastosowania chemometrii do porównania jakości wód dwóch największych zbiorników zaporowych znajdujących się w centralnej Polsce: Jeziorsko i Sulejów. W tym celu dokonano pomiarów 15 podstawowych parametrów fizykochemicznych wód w tym samym sezonie wegetacyjnym, a następnie przeprowadzono wieloparametrowe analizy statystyczne. Próbki pobierano z reprezentatywnych miejsc dla danego zbiornika. Punkty poboru wyznaczono w ten sposób, aby pozwalały ocenić jakość wody wzdłuż linii brzegowej obu zbiorników i z największych ich dopływów. Do interpretacji wyników zastosowano analizę skupień, która pozwoliła na ocenę zmiany jakości wód w sezonie badawczym, oraz wpływ badanych parametrów na wodę.

EN

The article is an attempt to use chemometrics in order to compare water quality of two largest damming reservoirs located in central Poland: Jeziorsko and Sulejów. To this end, 15 basic physico-chemical water parameters in the same growing season were compared and then subject to multi-parameter statistical anałyses. Samples were collected at representative locations of a given reservoir. The collection points were determined so as to enable evaluation of the water quality along the shoreline of both reservoirs and their major tributaries. The results were interpreted with the cluster analysis that allowed for assessment of the water quality variations in the study season and the impact of the examined parameters on water.

6

Chemometric tools in the investigation of the mineral composition of food products derived from seaweed

Reczyński Witold, Musiał Joanna, Wójcik Szymon, Jakubowska Małgorzata

Analit

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2022

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Nr 11

2--18

EN

The work presents a new chemometric-assisted approach to distinguish commercially available food products based on their chemical composition. The analysed material consisted of 15 seaweeds (red Rhodophyta and brown Phaeophyta macroalgae) of various origin. The concentrations of the main nutrients (K, Na, Ca, and Mg) and essential trace elements (Fe, Mn, and Zn) were determined using flame atomic emission spectroscopy and atomic absorption spectrometry. The highest concentrations of nutrients were found in the products of brown algae (for example: the highest concentration of Ca was determined in the Kombu algae product - 13.92 mg/g dr.wt.; Mg - in Wakame - 9.85 mg / g dr.wt.) compared to the products of red algae (the lowest concentrations of Ca and Mg were found in Dulce algae - 1.87 mg / g dr.wt. and 2.83 mg / g dr.wt., respectively). Chemometric tools, i.e. principal components analysis and cluster analysis combined with heat maps allowed to distinguish samples clearly by species, red algae (Nori, Dulse, Irish moss) from brown ones (Wakame, Kombu). However, neither the place of harvest (country of origin) nor the food processing has allowed the separation of the food samples into individual groups. It was proven that the nutritional properties of food derived from naturally grown sea algae depend on the characteristic of the species, rather than on the place of harvest. Furthermore, the method of food processing changes its mineral composition to a very limited degree.

7

Antitumor chemical constituents of Toddalia asiatica (Linn) Lam root bark and its rational alternative medicinal parts by multivariate statistical analysis

Luo Cairong, Liu Jie, Liang Yan, Shen Xiangchun, Zhang Xiaoyan, Zhou Wei

Acta Chromatographica

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2021

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Vol. 33, no. 2

153--161

EN

Toddalia asiatica (Linn) Lam (T. asiatica) as a traditional Miao medicine was investigated to find rational alternative medicinal parts for T. asiatica root bark and its antitumor chemical constituents by quantitative pharmacognostic microscopy, high performance liquid chromatography (HPLC) fingerprint and multivariate statistical analysis. A bivariate correlation analysis method based on microscopic characteristics and content of chemical constituents was established for the first time, there were some regular discoveries between powder microscopic characteristics and common chromatographic peaks of T. asiatica through quantitative pharmacognostic microscopy, cork cells, calcium oxalate square crystal, brown clump, starch granule and phloem fiber, as powder microscopic characteristics may be placed where the main chemical constitutes were enriched. Scores plot of principal component analysis (PCA) and dendrogram of hierarchical clustering analysis (HCA) showed that 18 T. asiatica samples were distinguished correctly, clustered clearly into two main groups as follows: S01∼S03 (root bark) and S07∼S09 (stem bark) in cluster 1, S04∼S06 and S10∼S18 in cluster 2. Nineteen common peaks were obtained in HPLC fingerprint of T. asiatica, loadings plot of PCA indicated seven compounds played important roles in different part of samples (P10 > P08 > P07 > P14 > P16 > P17 > P19), peaks 04, 06, 07, 08, 10 were identified as hesperidin, 4-methoxycinnamic acid, toddalolactone, isopimpinlline and pimpinellin. MTT assay was used to determine the inhibitory activity of different medicinal parts of T. asiatica on human breast cancer MCF-7 cells, all parts of T. asiatica had different inhibitory effects on MCF-7 cell lines, root and stem barks of T. asiatica showed the best inhibitory activity. The relationship between chemical constituents and the inhibitions on MCF-7 cell had been established, significant antitumor constituents of T. asiatica were identified by correlation analysis, the order of the antitumor effect of the main compounds was P07 (toddalolactone) > P16 > P06 (4-methoxycinnamic acid), P11 > P18 > P10 (pimpinellin) > P08 (isopimpinellin) > P01 > P19 > P14 > P04 (hesperidin) > P17, which were antitumor chemical constituents of T. asiatica root bark. T. asiatica stem bark was the most rational alternative medicinal part for T. asiatica root bark.

8

Environmental effect of potential radiopharmaceuticals residuals

Todorov Boyan, Nedyalkova Miroslava, Simeonov Vasil

Ecological Chemistry and Engineering. S

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2020

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Vol. 27, nr 4

603--614

EN

Driven by the current development of quantitative structure-properties relationship (QSPR) methods in the environmental science, we proposed an approach based on chemometric tools for selection of appropriate physicochemical parameters of radiopharmaceuticals residuals for predicting of partitioning, hazards and biodegradation of such compounds into the environment or into wastewater treatment plant. The present scheme was successfully applied for prediction of missing values for 24 different physicochemical and assessment response of the environmental fate descriptors for 11 tetrazine derivatives and 12 cyclooctene derivatives. The multivariate statistics was also proved to be useful in the evaluation of the obtained modelling results for identification of the ecological effect of radiopharmaceuticals residuals. The presented approach can be one of the first steps and support tools in the assessment of chemicals in terms of their environmental impact. The problem studies are significant since it allows a special point of view to the underestimated radiopharmaceutical pollutants.

9

Basic multivariate statistical methods for environmental monitoring data mining: introductory course for master students

Simeonov Vasil

Chemistry-Didactics-Ecology-Metrology

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2020

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R. 25, NR 1-2

35--56

EN

The present introductory course of lectures summarizes the principles and algorithms of several widely used multivariate statistical methods: cluster analysis, principal components analysis, principal components regression, N-way principal components analysis, partial least squares regression and self-organizing maps with respect to their possible application in intelligent analysis, classification, modelling and interpretation to environmental monitoring data. The target group of possible users is master program students (environmental chemistry, analytical chemistry, environmental modelling and risk assessment etc.).

10

Solid phase microextraction techniques used for gas chromatography: a review

Dugheri Stefano, Mucci Nicola, Bonari Alessandro, Marrubini Giorgio, Cappelli Giovanni, Ubiali Daniela, Campagna Marcello, Montalti Manfredi, Arcangeli Giulio

Acta Chromatographica

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2020

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Vol. 32, no. 1

1--9

EN

In the last decade, the development and adoption of greener and sustainable microextraction techniques have been proved to be an effective alternative to classical sample preparation procedures. In this review, 10 commercially available solid-phase microextraction systems are presented, with special attention to the appraisal of their analytical, bioanalytical, and environmental engineering. This review provides an overview of the challenges and achievements in the application of fully automated miniaturized sample preparation methods in analytical laboratories. Both theoretical and practical aspects of these environment-friendly preparation approaches are discussed. The application of chemometrics in method development is also discussed. We are convinced that green analytical chemistry will be really useful in the years ahead. The application of cheap, fast, automated, “clever”, and environmentally safe procedures to environmental, clinical, and food analysis will improve significantly the quality of the analytical data.

11

Discrimination of Chinese yellow wine from different origins based on flavor fingerprint

Chen Tong, Qi Xingpu, Chen Mingjie, Lu Daoli, Chen Bin

Acta Chromatographica

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2020

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Vol. 32, no. 2

139--144

EN

In this study, discrimination of Chinese yellow wines from Shaoxing, Shandong, and Hubei in China has been carried out according to volatile flavor components. A total of 122 yellow wine samples were characterized by gas chromatography–ion mobility spectrometry (GC–IMS). A simple color mixing method was visually used to select characteristic peaks based on the RGB color model. Then, the volatile organic compounds corresponding to the selected characteristic peaks were identified via library searching, and the height values of those peaks were arranged for further chemometric pretreatment. Principal component analysis was employed to reveal significant differences and potential patterns between samples. Finally, quadratic discriminant analysis was applied to develop a classification model and achieved a correct classified rate of 95.35% for the prediction set. The results prove that the aroma composition combined with chemometric tools can be used as a fingerprinting technique to protect the product of origin and enable the authenticity of Chinese yellow wine.

12

Chemometryczne metody modelowania danych : studium porównawcze

Kałka A. J.

Wiadomości Chemiczne

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2018

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[Z] 72, 5-6

299--312

EN

The chemometric methods of data analysis allow to resolve complex multi-component systems by decomposing a measured signal into the contributions of pure substances. Mathematical procedure of such decomposition is called empirical data modelling. The main aim and subject of this article is to provide some basic information on the chemometric analysis. The chemometric techniques are divided into three categories, resulting from the assumed premises. A base of hard type of modelling is an assumption, that the measured dataset can be a priori described by generally accepted physical or chemical laws, expressed by analytical forms of mathematical functions, however with unknown values of parameters [1]. Numerical values of those constants are optimised by using procedures such as the least squares curve fitting [1, 2]. When explicit form of equations are found, the whole system of data can be resolved. Therefore, the white types of data modelling are often used for kinetic measurements [3–8] and analysis of fluorescence quenching [9–13]. Completely different approach to data modelling is offered by so called soft chemometric methods [14–20]. Those techniques do not require any presumptions; solutions obtained for the considered system are thus far much more unconstrained. The black types of analysis make use not only of the least squares fitting procedures [18, 19], but also some other geometrical optimisation algorithms [16, 17]. The results of that approach suffer however from one main drawback: the final outcome is not unique – system is described by a set of feasible solutions. As a consequence, soft data modelling is generally applied to resolve empirical data, which cannot be easily expressed by an explicit form of a function. Such measurement techniques are for example chromatography or volumetry. However, if some conjecture could be made about the measurement system and the obtained data, it is possible to stiffen the black methods by applying white constraints [20]. These types of the chemometric analysis are called grey or hard-soft, and are a practical combination of model-free optimisation with the limitations of feasible solutions, resulting from conformity with physical or chemical laws. Due to the fact, that data modelling provides an opportunity for simultaneous identification of several components of the analysed mixture, the chemometric procedures, although not so popular yet, are extremely powerful research tools.

13

Assessment of poultry eggs freshness using FTIR spectroscopy combined with HCA and PCA methods

Michalczyk E., Kurczab R.

Science, Technology and Innovation

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2018

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Vol. 2, no. 1

7--12

EN

The main aim of this study was to investigate the use of Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FTIR) and selected chemometric methods to classify eggs in terms of the laying hen farming method, as well as to identify changes in the individual egg compositions during storage. In total, 50 eggs were used for the study; 10 eggs per classes: 0, 1, 2, 3 and rural. Eggs were stored by 29 days period, which was divided on the 10 measuring days in which one egg from each class was tested by recording two FTIR spectra for the shell, albumen and egg yolk. The chemometric analysis, including Hierarchical Cluster Analysis (HCA) and the Principal Component Analysis (PCA), was performed based on the recorded FTIR spectra. Changes in chemical composition during the experiment in individual egg elements were analyzed. Furthermore, by analyzing the graphs (HCA and PCA) obtained by the chemometric analysis, it was noted that the largest changes in the chemical composition of eggs occurred in the shell and yolk, while in the albumen it was less insignificant. The chemometric analysis of the recorded spectra also showed that combination of chemometric methods and FTIR spectroscopy can potentially be used to develop a non-destructive method for classifying eggs in terms of the hen culture method and to monitor of their freshness.

14

Ultrasound-assisted emulsification–microextraction and spectrophotometric determination of cobalt, nickel and copper after optimization based on Box-Behnken design and chemometrics methods

Doroudi Z., Niazi A.

Polish Journal of Chemical Technology

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2018

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Vol. 20, nr 1

21--28

EN

A fast, simple, and economical method for extraction, preconcentration and determination of cobalt, nickel and copper as their 1-(2-pyridilazo) 2-naphthol (PAN) complexes based on ultrasound-assisted emulsification–microextraction (USAEME) and multivariate calibration of spectrophotometric data is presented. Various parameters affecting the extraction efficiency were optimized both with univariate and Box–Behnken design. The resolution of ternary mixtures of these metallic ions was accomplished by using partial least-squares regression (PLS), orthogonal signal correction-partial least-squares regression (OSC-PLS), and orthogonal signal correction-genetic algorithmspartial least-squares regression (OSC-GA-PLS). Under the optimum conditions, the calibration graphs were linear in the range of 2.0–150.0, 2.0–120.0 and 2.0–150.0 ng mL−1 for Co2+ , Ni2+ , and Cu2+ , respectively, with a limit of detection of 0.14 (Co2+ ), 0.13 (Ni2+ ) and 0.14 ng mL−1 (Cu2+ ) and the relative standard deviation was <2.5%. The method was successfully applied to the simultaneous determination of these cations in different samples.

15

UV-Vis spectroscopic detection coupled with chemometrics for the measurement of mixed organic acids in water samples enriched by radial electric focusing solid phase extraction

Guo Y., Liu X., Liu J., Bian X., Zhang Q., Pan J., Wan D.

Metrology and Measurement Systems

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2018

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Vol. 25, nr 2

317--329

EN

Due to the difficulty of detecting traces of organic acid mixture in an aqueous sample and the complexity of resolving UV-Vis spectra effectively, a combinatory method based on a self-made radical electric focusing solid phase extraction (REFSPE) device, UV-Vis detection and partial least squares (PLS) calculation is proposed here. In this study, REFSPE was used to enhance the extraction process of analytes between the aqueous phase and the membrane phase to enrich the trace of mixed organic acid efficiently. Then, the analytes, which were eluted from the adsorption film by ethanol with the assistance of an ultrasonic cleaning machine, were detected with UV-Vis spectrophotometry. After that, the PLS method was introduced to solve the problem of overlapping peaks in UV-Vis spectra of mixed substances and to quantify each compound. The linearly dependent coefficients between the predicted value of the model and the actual concentration of the sample were all higher than 0.99. The limit values of detection for benzoic acid, phthalic acid and p-toluene sulfonic acid were found at 9.9 μg/L, 12.2 μg/L and 13.8 μg/L with the relative recovery values between 84.8% and 117.9%. The RSD (n = 20) values of each component are 1.17%, 1.11% and 0.86%, respectively. Therefore, the proposed combined method can determine traces of complex materials in an aqueous sample efficiently and has wonderful potential applications.

16

Chemometric analysis of chromatographic data in stability investigation of cephalosporins

Dąbrowska M., Komsta Ł., Opoka W., Starek M.

Acta Chromatographica

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2018

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Vol. 30, no. 4

255--263

EN

The specific aim of this investigation was to study the kinetics of the degradation of cefazolin, cefaclor, cefuroxime axetil, and cefepime in aqueous solution, in the presence (or absence) of various redox agents (iodine solution, potassium permanganate, hydrogen peroxide, sodium thiosulfate, and ascorbic acid) as a function of temperature. Various factors, such as concentration of the analyzed compounds and redox agents, storage time, and temperature, were analyzed. The degradation process of chosen antibiotics was observed chromatographically and fitted to the kinetic models, obtaining model parameters (k, t0.1, t0.5). Principal component analysis (PCA), parallel factor analysis (PARAFAC), and hierarchical cluster analysis (HCA) methods were carried out to interpret the dependencies between these factors on the drug stability.

17

Wykorzystanie atomowej spektrometrii absorpcyjnej w ocenie wpływu zanieczyszczeń antropogenicznych na stan wybranych elementów środowiska naturalnego na terenie Ojcowskiego Parku Narodowego

Leńczyk E., Pączek A., Reczyński W.

Analit

|

2017

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Nr 4

91--119

PL

Celem pracy było określenie stanu czystości wód powierzchniowych Ojcowskiego Parku Narodowego oraz ocena wpływu zanieczyszczeń antropogenicznych na środowisko wodne. Wytypowano 15 punktów pomiarowych (potoki Prądnik i Sąspówka, staw i źródła) uwzględniających zarówno warunki środowiskowe jak i możliwy wpływ działalności człowieka. Pobrano próbki jesienią i wiosną, w trakcie poboru próbek wody oznaczono pH, przewodnictwo i temperaturę, a w laboratorium stężenia siarczanów i fosforanów oraz wybranych metali. W oparciu o uzyskane dane, analiza chemometryczna pozwoliła na określenie jakości wód powierzchniowych na obszarze Ojcowskiego Parku Narodowego.

EN

The purpose of this project was to determine the quality of the surface waters of the Ojcowski National Park and to evaluate the impact of anthropogenic pollutants on the aquatic environment. 15 measurement points were selected (Prądnik and Sąspówka, pond and source streams), taking into account both the environmental conditions and the possible impact of human activity. Samples were taken in the autumn and spring, pH, conductivity and temperature were measured during the water sampling, whereas the concentrations of sulphates and phosphates and selected metals were measured in the laboratory. Based on the obtained data, the chemometric analysis allowed to determine the quality of surface waters in the area of the Ojcowski National Park.

18

Chemometria w kontroli jakości produktów spożywczych. Cz. II. Napoje i żywność pochodzenia roślinnego

Efenberger-Szmechtyk M., Nowak A., Kręgiel D.

Przemysł Spożywczy

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2016

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T. 70, nr 5

26--29

PL

Kontrola jakości produktów spożywczych jest bardzo ważna zarówno dla producentów, jak i konsumentów żywności. Zastosowanie metod chemometrycznych znacznie ułatwia prawidłową ocenę jakości żywności. Umożliwia zarówno klasyfikację produktów spożywczych zależnie od ich składu chemicznego oraz ich jakości mikrobiologicznej. W części I artykułu, opublikowanej w nr. 3/2016, przedstawiono najczęściej stosowane metody chemometryczne oraz omówiono ich wykorzystanie do oceny jakości żywności pochodzenia zwierzęcego: mięsa i produktów mięsnych oraz ryb i owoców morza. Część II artykułu jest poświęcona wykorzystaniu chemometrii do oceny jakości napojów i produktów pochodzenia roślinnego, takich jak kawa, herbata, miody, ryż oraz napoje alkoholowe. Dzięki wprowadzeniu metod chemometrycznych możliwa jest np. identyfikacja różnych rodzajów herbat, kaw czy miodów, wyodrębnienie win różnej jakości czy ich rozróżnienie pod względem pochodzenia geograficznego.

EN

Quality control of food products is extremely important, both for producers and consumers of food. In that case, new methods are sought that can provide fast and easy evaluation of food products quality. Chemometrics enable differentiation owf food products according to chemical composition and microbiological quality. Part I of this paper presented most frequently applied chemometric methods and their use in quality control of food of animal origin: meat and meat products as well as fish and sea-food products. In part II of the article, the use of chemometrics in quality control of beverages and food of plant origin, such as: tea, coffee, honey, rice and alcoholic beverages will be described. Due to implementation of chemometric methods, it is possible to identify different varieties of tea, coffee and honey, separation of wines of different quality and their differentiation according to geographical origin

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Chemometria w kontroli jakości produktów spożywczych. Cz. I. Żywność pochodzenia zwierzęcego

Efenberger-Szmechtyk M., Nowak A., Kręgiel D.

Przemysł Spożywczy

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2016

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T. 70, nr 3

44--50

PL

Kontrola produktów spożywczych jest niezwykle ważna zarówno dla producentów, jak i konsumentów żywności. Poszukiwane są więc metody umożliwiające szybką i łatwą ocenę ich jakości. Duże zainteresowanie wzbudzają narzędzia chemometryczne, łączące m.in. metody matematyczne i statystyczne. Wprowadzenie chemometrii umożliwia przede wszystkim wieloaspektowe podejście do oceny jakości produktów spożywczych i głębszą analizę wyników. Chemometria ułatwia rozróżnienie produktów spożywczych zależnie od ich składu chemicznego, pochodzenia geograficznego czy botanicznego oraz jakości mikrobiologicznej. W części 1 artykułu przedstawiono najczęściej stosowane metody chemometryczne oraz opisano ich wykorzystanie do oceny jakości produktów pochodzenia zwierzęcego: mięsa i produktów mięsnych oraz ryb i owoców morza. W części 2 artykułu zostanie omówione wykorzystanie chemometrii do oceny jakości napojów i produktów pochodzenia roślinnego.

EN

Quality control of food products is extremely important, both for producers and consumers of food. In that case, new methods are sought that can provide fast and easy evaluation of food products’ quality. Chemometric processes which combine mathematical and statistical methods are of huge interest now. The implementation of chemometrics enables mainly multi-faceted approach to food quality control and deeper analysis of the results. Chemometrics enables differentiation of food products according to their chemical composition, geographical origin, botanical origin and microbiological quality. Part 1 of this paper presents most frequently applied chemometrics methods and their use in quality control of products of animal origin: meat and meat products as well as fish and sea-food products. In part 2 of the article, the use of chemometrics in quality control of beverages and food of plant origin will be discussed.

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Zastosowanie chemometrii do kontroli jakości używek

Efenberger-Szmechtyk M., Nowak A., Kręgiel D.

Laboratorium - Przegląd Ogólnopolski

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2016

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nr 7-8

26--29

PL

Chemometria należy do działu chemii i łączy elementy statystyki, rachunku prawdopodobieństwa, matematyki i informatyki. Jest narzędziem umożliwiającym analizę wielowymiarowych danych i dokładną interpretację wyników. Znajduje zastosowanie w analityce chemicznej do kontroli jakości produktów spożywczych. W niniejszym artykule opisano zastosowanie narzędzi chemometrycznych do badań jakości popularnych używek: kawy, herbaty, wina oraz piwa. Przedstawiono wykorzystanie chemometrii do klasyfikacji używek, zależnie od ich rodzaju, pochodzenia geograficznego czy składu chemicznego.

EN

Chemometrics is a field of chemistry. It combines the elements of statistics, probability theory, mathematics and computer science. This tool enables multidimensional data analysis and more accurate interpretation of results. It is used in chemical analysis for food products quality control. The article describes the use of chemometric tools for testing the quality of popular stimulants: coffee, tea, wine, and beer. The use of chemometrics to classify stimulants by their type, geographic origin or chemical composition is presented.