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1. State-of-the-art of differential sensing techniques in analytical sciences

Author:
Wong, Siew-Fang; Khor, Sook Mei
Source:
Trends in analytical chemistry 2019 v.114 pp. 108-125
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; chemical species; receptors;     Show all 3 Subjects
Abstract:
... In the field of molecular recognition, classical sensing methods, motivated by the lock-and-key principle, require highly selective receptors for detecting specific analytes. However, due to the high selectivity and high specificity of the receptors required for detection of the target analytes, differential sensing has emerged as a promising alternative for addressing the deficiencies of the trad ...
DOI:
10.1016/j.trac.2019.03.006

2. Application of chemometrics techniques to solve environmental issues in Malaysia

Author:
Shafii, Nur Zahidah; Saudi, Ahmad Shakir Mohd; Pang, Jyh Chyang; Abu, Izuddin Fahmy; Sapawe, Norzahir; Kamarudin, Mohd Khairul Amri; Saudi, Hammad Farhi Mohd
Source:
Heliyon 2019 v.5 no.10 pp. e02534
ISSN:
2405-8440
Subject:
chemometrics,   etc   ; cost effectiveness; databases; time management; Malaysia;     Show all 5 Subjects
Abstract:
... There has been a growing concern on the rising of environmental issues in Malaysia over the last decade. Many environmental studies conducted in this country began to utilise the chemometrics techniques to overcome the limitation in the environmental monitoring studies. Chemometrics becomes an important tool in environmental fields to evaluate the relationship of various environmental variables pa ...
DOI:
10.1016/j.heliyon.2019.e02534
PubMed:
31667387
PubMed Central:
PMC6812457

3. A robustness study of calibration models for olive oil classification: Targeted and non-targeted fingerprint approaches based on GC-IMS

Author:
Contreras, María del Mar; Jurado-Campos, Natividad; Arce, Lourdes; Arroyo-Manzanares, Natalia
Source:
Food chemistry 2019 v.288 pp. 315-324
ISSN:
0308-8146
Subject:
chemometrics,   etc   ; models; olive oil; olives; spectroscopy;     Show all 5 Subjects
Abstract:
... The dual separation in gas chromatography-ion mobility spectrometry generates complex multi-dimensional data, whose interpretation is a challenge. In this work, two chemometric approaches for olive oil classification are compared to get the most robust model over time: i) an non-targeted fingerprinting analysis, in which the overall GC-IMS data was processed and ii) a targeted approach based on pe ...
DOI:
10.1016/j.foodchem.2019.02.104

4. Development, Optimization, and Validation of Methods for Quantification of Veterinary Drug Residues in Complex Food Matrices Using Liquid-Chromatography—A Review

Author:
Manimekalai, M.; Rawson, Ashish; Sengar, Animesh Singh; Kumar, K. Suresh
Source:
Food analytical methods 2019 v.12 no.8 pp. 1823-1837
ISSN:
1936-9751
Subject:
chemometrics,   etc   ; chemical species; labor; veterinary drugs;     Show all 4 Subjects
Abstract:
... Developing a suitable method to detect the analytes of interest is of prime importance especially when it comes to multiclass methods. Which, in recent times, is gaining popularity due to its merits such as reduced time, reduced labor consumption, and lesser analytical runs. As the complexity of the matrix increases, selecting a suitable sample preparation technique becomes essential in order to i ...
DOI:
10.1007/s12161-019-01512-9

5. Exploratory study on the possibility to link gasoline samples sharing a common source after alteration by evaporation or combustion

Author:
de Figueiredo, Miguel; Jouan-Rimbaud Bouveresse, Delphine; Cordella, Christophe B.Y.; Archer, Xavier; Bégué, Jean-Marc; Rutledge, Douglas N.
Source:
Forensic science international 2019 v.301 pp. 190-201
ISSN:
0379-0738
Subject:
chemometrics,   etc   ; combustion; evaporation; forensic sciences; gasoline; nitrogen;     Show all 6 Subjects
Abstract:
... The source inference of ignitable liquids in forensic science is still a challenging and ongoing research area. In real case applications, specimens of different natures, which may have been exposed to fire or not, may have to be compared. These comparisons are difficult since specimens may have been altered by evaporation, combustion or both. Plus, the extent of the alteration is often difficult ...
DOI:
10.1016/j.forsciint.2019.05.032

6. Food identification by high performance liquid chromatography fingerprinting and mathematical processing

Author:
Esteki, M.; Shahsavari, Z.; Simal-Gandara, J.
Source:
Food research international 2019 v.122 pp. 303-317
ISSN:
0963-9969
Subject:
chemometrics,   etc   ; foods; high performance liquid chromatography;     Show all 3 Subjects
Abstract:
... Food fingerprinting methods comprise a wide range of analytical strategies for obtaining analytical signals such as spectra or chromatograms that can be related to the composition of foodstuffs. Mathematical processing of fingerprints in such signals allows some foodstuffs to be characterized and/or authenticated. This paper deals at length with food identification by High Performance Liquid Chrom ...
DOI:
10.1016/j.foodres.2019.04.025

7. Multivariate optimization techniques in food analysis – A review

Author:
Ferreira, Sergio L.C.; Silva Junior, Mario M.; Felix, Caio S.A.; da Silva, Daniel L.F.; Santos, Adilson S.; Santos Neto, João H.; de Souza, Cheilane T.; Cruz Junior, Raineldes A.; Souza, Anderson S.
Source:
Food chemistry 2019 v.273 pp. 3-8
ISSN:
0308-8146
Subject:
chemometrics,   etc   ; analytical methods; food analysis; multivariate analysis;     Show all 4 Subjects
Abstract:
... This work presents a critical review of multivariate techniques employed for optimization of methods developed in food analysis. A comparison between the response surface methodologies has been performed, it evidencing advantages and drawbacks of these. Applications of the main chemometric tools (central composite and Box Behnken designs and Doehlert matrix) often utilized for optimization of samp ...
DOI:
10.1016/j.foodchem.2017.11.114

8. Detection of counterfeit and substandard tablets using non-invasive NIR and chemometrics - A conceptual framework for a big screening system

Author:
Rodionova, O. Ye; Titova, A.V.; Balyklova, K.S.; Pomerantsev, A.L.
Source:
Talanta 2019 v.205 pp. 120150
ISSN:
0039-9140
Subject:
chemometrics,   etc   ; active ingredients; data collection; drug formulations; models; screening;     Show all 6 Subjects
Abstract:
... A detailed step-by-step procedure for revealing counterfeit and substandard tablets is presented. Non-invasive NIR measurements are used for data collection. The entire complex multi-layer object as the “packaging -coating-core” system requires special treatment at all stages of model development and validation. The influence of each layer is studied. A procedure that covers data collection, const ...
DOI:
10.1016/j.talanta.2019.120150

9. The role of analytical chemists in the research on the cultural heritage

Author:
de Castro, M.D. Luque; Jurado-López, A.
Source:
Talanta 2019 v.205 pp. 120106
ISSN:
0039-9140
Subject:
chemometrics,   etc   ; cleaning; coatings; cultural heritage; dyes; equipment; pigments; professionals;     Show all 8 Subjects
Abstract:
... Professionals belonging to very different areas of expertise are usually involved in research on the cultural heritage. Among the names given to the person in charge of analyses are conservator or material scientist, as the most usual, but never “analytical chemist”, despite analytical equipment, obtainment of analytical data and application of chemometrics approaches to obtain analytical results ...
DOI:
10.1016/j.talanta.2019.07.001

10. Characterization and classification of wines according to geographical origin, vintage and specific variety based on elemental content: a new chemometric approach

Author:
Feher, Ioana; Magdas, Dana Alina; Dehelean, Adriana; Sârbu, Costel
Source:
Journal of food science and technology 2019 v.56 no.12 pp. 5225-5233
ISSN:
0022-1155
Subject:
chemometrics,   etc   ; discriminant analysis; principal component analysis; provenance; white wines;     Show all 5 Subjects
Abstract:
... A highly informative chemometric approach using elemental data to distinguish and classify wine samples according to different criteria was successfully developed. The robust chemometric methods, such fuzzy principal component analysis (FPCA), FPCA combined with linear discriminant analysis (LDA), namely FPCA-LDA and mainly fuzzy divisive hierarchical associative-clustering (FDHAC), including also ...
DOI:
10.1007/s13197-019-03991-4
PubMed:
31749469
PubMed Central:
PMC6838274

11. Measurement of granule layer thickness in a spouted bed coating process via optical coherence tomography

Author:
Pietsch, Swantje; Peter, Anna; Wahl, Patrick; Khinast, Johannes; Heinrich, Stefan
Source:
Powder technology 2019 v.356 pp. 139-147
ISSN:
0032-5910
Subject:
chemometrics,   etc   ; coatings; droplets; micro-computed tomography; monitoring; particle size; powders;     Show all 7 Subjects
Abstract:
... In this work a recently developed in-line measurement technique for monitoring of coating thickness was applied to a spray-coating process in a three-dimensional prismatic spouted bed. The layer thickness was quantified with an optical coherence tomography (OCT) sensor positioned in front of the observation window of the process chamber. The time-dependent layer thickness was measured directly and ...
DOI:
10.1016/j.powtec.2019.08.022

12. Simulation of Transportation and Storage and Their Influence on Raman Spectra of Bacteria

Author:
Wichmann, Christina; Chhallani, Mehul; Bocklitz, Thomas; Rösch, Petra; Popp, Jürgen
Source:
Analytical chemistry 2019 v.91 no.21 pp. 13688-13694
ISSN:
1520-6882
Subject:
chemometrics,   etc   ; Raman spectroscopy; bacteria; databases; phenotype; planning; storage conditions;     Show all 7 Subjects
Abstract:
... Recently, Raman spectroscopy has become more and more in the focus of bacterial identification as it is a culture-independent, nondestructive, and contact-less method. Since Raman spectroscopy is a phenotypic method, lots of parameters can influence the spectra. One of the least controllable factors is transport and storage, but it is often not taken into account, and therefore these influences on ...
DOI:
10.1021/acs.analchem.9b02932

13. Correction to: Chemometric tools for the authentication of cod liveroil based on nuclear magnetic resonance and infrared spectroscopy data

Author:
Giese, Editha; Rohn, Sascha; Fritsche, Jan
Source:
Analytical and bioanalytical chemistry 2019 v.411 no.26 pp. 7051
ISSN:
1618-2642
Subject:
chemometrics,   etc   ; cod liver oil; infrared spectroscopy; nuclear magnetic resonance spectroscopy;     Show all 4 Subjects
Abstract:
... The article Chemometric tools for the authentication of cod liver oil based on nuclear magnetic resonance and infrared spectroscopy data, written by Editha Giese, Sascha Rohn and Jan Fritsche. ...
DOI:
10.1007/s00216-019-02122-4
PubMed:
31630221
PubMed Central:
PMC6834727

14. Review of the most common chemometric techniques in illicit drug profiling

Author:
Popovic, Ana; Morelato, Marie; Roux, Claude; Beavis, Alison
Source:
Forensic science international 2019 v.302 pp. 109911
ISSN:
0379-0738
Subject:
chemometrics,   etc   ; decision making; forensic sciences; illicit drugs; markets; seizures;     Show all 6 Subjects
Abstract:
... The information generated through drug profiling can be used to infer a common source between one or several seizures as well as drug trafficking routes to provide insights into drug markets. Although well established, it is time-consuming and ineffective to compare all drug profiles manually. In recent years, there has been a push to automate processes to enable a more efficient comparison of ill ...
DOI:
10.1016/j.forsciint.2019.109911

15. Quality Evaluation of <i>Oviductus Ranae</i> Based on PUFAs Using HPLC Fingerprint Techniques Combined with Chemometric Methods

Author:
Guo, Hongye; Gan, Yuanshuai; Liu, Min; Wang, Shihan; Ni, Shuling; Zhou, Yan; Xiao, Yao; Wang, Zhihan; Wang, Yongsheng
Source:
Foods 2019 v.8 no.8
ISSN:
2304-8158
Subject:
chemometrics,   etc   ; high performance liquid chromatography; medicine; petroleum; polyunsaturated fatty acids;     Show all 5 Subjects
Abstract:
... Oviductus Ranae is a nutritional product for both medicine and food. Its quality is uneven due to multiple factors. An efficient method was established to evaluate the quality of Oviductus Ranae using fingerprint techniques and chemometric methods based on the analysis of polyunsaturated fatty acids (PUFAs) in petroleum ether extract by high performance liquid chromatography (HPLC). During this pr ...
DOI:
10.3390/foods8080322
PubMed:
31394825
PubMed Central:
PMC6723783

16. Raman spectroscopy for the differentiation of Arabic coffee genotypes

Author:
Figueiredo, Luisa Pereira; Borém, Flávio Meira; Almeida, Mariana Ramos; Oliveira, Luiz Fernando Cappa de; Alves, Ana Paula de Carvalho; Santos, Cláudia Mendes dos; Rios, Paula Almeida
Source:
Food chemistry 2019 v.288 pp. 262-267
ISSN:
0308-8146
Subject:
chemometrics,   etc   ; Raman spectroscopy; coffee beans; fatty acids; genotype; models; spectrometers;     Show all 7 Subjects
Abstract:
... The objective of this study was to evaluate the ability of Raman spectroscopy to identify the genotype of green coffee beans. Four genotypes of Arabic coffee: one Mundo Novo line (G1) and three Bourbon lines (G2, G3, and G4). The harvest was selected using a wet processing method. Raman spectra of the samples were obtained using a FT-Raman RFS/100 spectrometer in the spectral range of 3500–400 cm− ...
DOI:
10.1016/j.foodchem.2019.02.093

17. Application of near-infrared spectroscopy for screening the potato flour content in Chinese steamed bread

Author:
Wang, Hui; Lv, Du; Dong, Nan; Wang, Sijie; Liu, Jia
Source:
Food science and biotechnology 2019 v.28 no.4 pp. 955-963
ISSN:
1226-7708
Subject:
chemometrics,   etc   ; breads; least squares; near-infrared spectroscopy; potato flour; screening;     Show all 6 Subjects
Abstract:
... Near-infrared (NIR) spectroscopy combined with chemometrics was used as a technique to predict the potato flour content in Chinese steamed bread (CSB). The inner core of CSB was chosen as the measuring position for acquiring the NIR spectra. Spectra between 4000 and 10,000 cm⁻¹ were analysed using a partial least-squares regression. The coefficient of determination (R CV²) and the root mean square ...
DOI:
10.1007/s10068-018-00552-x
PubMed:
31275695
PubMed Central:
PMC6595028

18. How the configurational changes influence on molecular characteristics. The alkyl 3-azido-2,3-dideoxy-D-hexopyranosides - Theoretical approach

Author:
Barabaś, Anna; Jagiełło, Karolina; Rybińska-Fryca, Anna; Dąbrowska, Aleksandra M.; Puzyn, Tomasz
Source:
Carbohydrate research 2019 v.481 pp. 72-79
ISSN:
0008-6215
Subject:
chemometrics,   etc   ; cluster analysis; computers; geometry; glycosides; molecular weight;     Show all 6 Subjects
Abstract:
... In this paper we present two currents of our research. The first goal was the geometry optimization of the structures of derivatives of the alkyl 3-azido-2,3-dideoxy-D-hexopyranosides. Then, we examine the influence of the applied quantum methods on the values of molecular features describing these structures. We use two methods for geometry optimization: the semi-empirical PM7 method and DFT B3LY ...
DOI:
10.1016/j.carres.2019.06.012

19. The use of alteration analysis in supercritical fluid chromatography to monitor changes in a series of chromatograms

Author:
Simon, József; Rédei, Csanád; Felinger, Attila
Source:
Journal of chromatography 2019 v.1596 pp. 217-225
ISSN:
0021-9673
Subject:
chemometrics,   etc   ; computers; data collection; methanol; solvents; spectroscopy; supercritical fluid chromatography;     Show all 7 Subjects
Abstract:
... Two-dimensional correlation analysis (2DCOR) is a unique chemometric method introduced in spectroscopy which became successful in a wide range of analytical fields. It was applied in chromatography as well but has not gained wide-spread popularity. In our previous work, we introduced an alternative method, Alteration Analysis (ALA), which is built upon the basic properties of 2DCOR, but it is fine ...
DOI:
10.1016/j.chroma.2019.03.033

20. Prediction of the Penetration Grade and Softening Point of Vacuum Residues and Asphalts by Nuclear Magnetic Resonance and Chemometric Methods

Author:
Jaimes M., Leonardo; Santos S., Nicolás; Molina V., Daniel
Source:
Energy & fuels 2019 v.33 no.7 pp. 6264-6272
ISSN:
1520-5029
Subject:
chemometrics,   etc   ; bitumen; fuels; models; nuclear magnetic resonance spectroscopy; pavements; prediction;     Show all 7 Subjects
Abstract:
... For the first time, the development of prediction models of the penetration grade and the softening point of vacuum residues (VRs) and pavement asphalts, from the structural data obtained with proton nuclear magnetic resonance (¹H NMR) and relaxometry data obtained via low-field nuclear magnetic resonance (LF NMR), is reported. The correlation between the structural data (¹H NMR, percentage of dif ...
DOI:
10.1021/acs.energyfuels.9b01120