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1. Authentication of Tequilas Using Pattern Recognition and Supervised Classification

Author:
Pérez-Caballero, G.; Andrade, J.M.; Olmos, P.; Molina, Y.; Jiménez, I.; Durán, J.J.; Fernandez-Lozano, C.; Miguel-Cruz, F.
Source:
Trends in analytical chemistry 2017
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; beverages; case studies;     Show all 3 Subjects
Abstract:
... Sales of reputed, Mexican tequila grown substantially in last years and, therefore, counterfeiting is increasing steadily. Hence, methodologies intended to characterize and authenticate commercial beverages are a real need. They require a combination of analytical characterization and chemometric tools. This work reports concisely on the former and focus on the chemometric tools employed so far in ...
DOI:
10.1016/j.trac.2017.07.008

2. Recent chemometrics advances for foodomics

Author:
Bevilacqua, Marta; Bro, Rasmus; Marini, Federico; Rinnan, Åsmund; Rasmussen, Morten Arendt; Skov, Thomas
Source:
Trends in analytical chemistry 2017 v.96 pp. 42-51
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; experimental design; foodomics; models;     Show all 4 Subjects
Abstract:
... Foodomics is a newly developed discipline that has become more and more important in the last years where focus on food and the understanding of food systems has increased significantly. In this review, the flow of a typical foodomics study will be followed with a focus on the core components, where chemometric expertise is more deeply involved. These are: how to acquire sound data, how to exploit ...
DOI:
10.1016/j.trac.2017.08.011

3. Chemometrics in analytical chemistry—part I: history, experimental design and data analysis tools

Author:
Brereton, Richard G.; Jansen, Jeroen; Lopes, João; Marini, Federico; Pomerantsev, Alexey; Rodionova, Oxana; Roger, Jean Michel; Walczak, Beata; Tauler, Romà
Source:
Analytical and bioanalytical chemistry 2017 v.409 no.25 pp. 5891-5899
ISSN:
1618-2642
Subject:
chemometrics,   etc   ; data analysis; experimental design;     Show all 3 Subjects
Abstract:
... Chemometrics has achieved major recognition and progress in the analytical chemistry field. In the first part of this tutorial, major achievements and contributions of chemometrics to some of the more important stages of the analytical process, like experimental design, sampling, and data analysis (including data pretreatment and fusion), are summarised. The tutorial is intended to give a general ...
DOI:
10.1007/s00216-017-0517-1

4. Unconventional steady-state fluorescence spectroscopy as an analytical technique for analyses of complex-multifluorophoric mixtures

Author:
Kumar, Keshav; Tarai, Madhumita; Mishra, Ashok Kumar
Source:
Trends in analytical chemistry 2017 v.97 pp. 216-243
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; fluorescence; fluorescence emission spectroscopy; wavelengths;     Show all 4 Subjects
Abstract:
... Over the years mainly three unconventional fluorescence techniques, Excitation–emission matrix fluorescence (EEMF), synchronous fluorescence spectroscopy (SFS), and total synchronous fluorescence spectroscopy (TSFS) are introduced for the analysis of multifluorophoric mixtures. Application of EEMF, SFS and TSFS are conceptually different. The existing literature lacks a review article that gives a ...
DOI:
10.1016/j.trac.2017.09.004

5. Monitoring biological wastewater treatment processes: recent advances in spectroscopy applications

Author:
Mesquita, Daniela P.; Quintelas, Cristina; Amaral, A. Luís; Ferreira, Eugénio C.
Source:
Re/views in environmental science and bio/technology 2017 v.16 no.3 pp. 395-424
ISSN:
1569-1705
Subject:
chemometrics,   etc   ; fluorescence emission spectroscopy; monitoring; wastewater treatment;     Show all 4 Subjects
Abstract:
... Biological processes based on aerobic and anaerobic technologies have been continuously developed to wastewater treatment and are currently routinely employed to reduce the contaminants discharge levels in the environment. However, most methodologies commonly applied for monitoring key parameters are labor intensive, time-consuming and just provide a snapshot of the process. Thus, spectroscopy app ...
DOI:
10.1007/s11157-017-9439-9

6. Voltammetric identification of insulin and its analogues using glassy carbon electrodes modified with polyarylenephthalides

Author:
Zil’berg, R. A.; Yarkaeva, Yu. A.; Maksyutova, E. I.; Sidel’nikov, A. V.; Maistrenko, V. N.
Source:
Journal of analytical chemistry 2017 v.72 no.4 pp. 402-409
ISSN:
1061-9348
Subject:
chemometrics,   etc   ; drugs; electrochemistry; glassy carbon electrode; insulin;     Show all 5 Subjects
Abstract:
... Using chemometrics, we developed a voltammetric method for the identification and discrimination of pharmaceuticals containing insulin and its analogues from various manufacturers. Their electrochemical behavior on glassy carbon electrodes modified with polyarylenephthalide films is studied; analytical characteristics are evaluated; and the optimal conditions for recording the analytical signal an ...
DOI:
10.1134/S1061934817040177

7. Chemometrics applied to cathodoluminescence images: a new approach to classify pre-Columbian artefacts from northern Peru

Author:
Ammari, Faten; Del-Solar-Velarde, Nino; Chapoulie, Rémy; Bousquet, Bruno
Source:
Environmental science and pollution research international 2017 v.24 no.3 pp. 2205-2209
ISSN:
0944-1344
Subject:
chemometrics,   etc   ; ceramics; color; raw materials; Peru;     Show all 5 Subjects
Abstract:
... In most archaeological researches, ceramic cathodoluminescence images are conventionally exploited in a descriptive way (paste colour, inclusions). In this study, a new approach was employed: image’s RGB histograms were used in order to differentiate several ceramics recently discovered at the archaeological site of San José de Moro located in northern Peru. Cathodoluminescence coupled with chemom ...
DOI:
10.1007/s11356-016-7992-3

8. Application of a sparseness constraint in multivariate curve resolution – Alternating least squares

Author:
Hugelier, Siewert; Piqueras, Sara; Bedia, Carmen; de Juan, Anna; Ruckebusch, Cyril
Source:
Analytica chimica acta 2017
ISSN:
0003-2670
Subject:
chemometrics,   etc   ; hyperspectral imagery; least squares; models;     Show all 4 Subjects
Abstract:
... The use of sparseness in chemometrics is a concept that has increased in popularity. The advantage is, above all, a better interpretability of the results obtained. In this work, sparseness is implemented as a constraint in multivariate curve resolution – alternating least squares (MCR–ALS), which aims at reproducing raw (mixed) data by a bilinear model of chemically meaningful profiles. In many c ...
DOI:
10.1016/j.aca.2017.08.021

9. Applications of electrochemical data analysis by multivariate curve resolution-alternating least squares

Author:
Jalalvand, Ali R.; Goicoechea, Hector C.
Source:
Trends in analytical chemistry 2017
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; electricity; least squares; electrochemistry; adsorption;     Show all 5 Subjects
Abstract:
... Electrochemistry studies the relationship between electricity and identifiable chemical change, with either electricity considered an outcome of a particular chemical change or vice-versa. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analyzing chemical da ...
DOI:
10.1016/j.trac.2017.01.005

10. Spectroscopy with computational analysis in virological studies: A decade (2006–2016)

Author:
Santos, Marfran C.D.; Morais, Camilo L.M.; Nascimento, Yasmin M.; Araujo, Josélio M.G.; Lima, Kássio M.G.
Source:
Trends in analytical chemistry 2017 v.97 pp. 244-256
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; algorithms; chemical composition; spectral analysis; spectroscopy; virology; viruses;     Show all 7 Subjects
Abstract:
... This review presents a retrospective of the studies carried out in the last 10 years (2006–2016) using spectroscopic methods as a research tool in the field of virology. Spectroscopic analyses are sensitive to variations in the biochemical composition of the sample, are non-destructive, fast and require the least sample preparation, making spectroscopic techniques tools of great interest in biolog ...
DOI:
10.1016/j.trac.2017.09.015
PubMed:
32287542
PubMed Central:
PMC7112788

11. Can chemometrics protect pumpkin seed oil buyers from false Styrian PGI labels?

Author:
Balbino, Sandra
Source:
European journal of lipid science and technology 2017 v.119 no.11
ISSN:
1438-7697
Subject:
chemometrics,   etc   ; mathematical models; pumpkin oil; pumpkins; scientists; seeds; Austria;     Show all 7 Subjects
Abstract:
... A group of scientists from Loeben Universtity is proposing the use of chemometrics in the detection of authenticity of Styrian PGI pumpkin seed oil. They have shown that pumpkin seeds from Austria and foreign countries differ in the composition of various element traces. Based on that they are able to differentiate between false and authentic PGI pumpkin seed using mathematical modeling. ...
DOI:
10.1002/ejlt.201700204

12. Easy classification of traditional Minas cheeses using artificial neural networks and discriminant analysis

Author:
Santos, Leandro S; Cardozo, Roberta M D; Nunes, Natália Moreiria; Inácio, Andréia B; Pires, Ana Clarissa dos S; Pinto, Maximiliano S
Source:
International journal of dairy technology 2017 v.70 no.4 pp. 492-498
ISSN:
1364-727X
Subject:
chemometrics,   etc   ; cheeses; discriminant analysis; neural networks; physicochemical properties; Brazil;     Show all 6 Subjects
Abstract:
... The classification of traditional Minas cheese (TMC) from different regions is important to ensure authenticity. Different chemometric approaches were used to discriminate TMCs from three different regions (Serro, Canastra and Araxá) of Minas Gerais, Brazil. The data obtained from the literature were used to develop an artificial neural network and to obtain linear discriminant functions, which we ...
DOI:
10.1111/1471-0307.12370

13. Physical and chemical characterization of representative samples of recycled rubber from end-of-life tires

Author:
Re Depaolini, Andrea; Bianchi, Giancarlo; Fornai, Daniele; Cardelli, Angela; Badalassi, Marco; Cardelli, Camillo; Davoli, Enrico
Source:
Chemosphere 2017 v.184 pp. 1320-1326
ISSN:
0045-6535
Subject:
chemometrics,   etc   ; markets; models; oils; polycyclic aromatic hydrocarbons; rubber; tires;     Show all 7 Subjects
Abstract:
... A large number of end-of-life tires (ELTs) were sampled and classified by type, age and origin to obtain recycled rubber samples representative of the materials placed on the Italian market. The selected recycled tire rubber samples were physically and chemically characterized and a chemometric approach was used to determine correlations. The polycyclic aromatic hydrocarbons (PAHs) content was cor ...
DOI:
10.1016/j.chemosphere.2017.06.093

14. Determining the Probability of Achieving a Successful Quantitative Analysis for Gas Chromatography–Mass Spectrometry

Author:
Pinkerton, David K.; Reaser, Brooke C.; Berrier, Kelsey L.; Synovec, Robert E.
Source:
Analytical chemistry 2017 v.89 no.18 pp. 9926-9933
ISSN:
1520-6882
Subject:
chemometrics,   etc   ; gas chromatography-mass spectrometry; least squares; probability; quantitative analysis;     Show all 5 Subjects
Abstract:
... A new approach is presented to determine the probability of achieving a successful quantitative analysis for gas chromatography coupled with mass spectrometry (GC–MS). The proposed theory is based upon a probabilistic description of peak overlap in GC–MS separations to determine the probability of obtaining a successful quantitative analysis, which has its lower limit of chromatographic resolution ...
DOI:
10.1021/acs.analchem.7b02230

15. Recent achievements in element analysis of bee honeys by atomic and mass spectrometry methods

Author:
Pohl, Pawel; Bielawska-Pohl, Aleksandra; Dzimitrowicz, Anna; Jamroz, Piotr; Welna, Maja; Lesniewicz, Anna; Szymczycha-Madeja, Anna
Source:
Trends in analytical chemistry 2017 v.93 pp. 67-77
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; food quality; honey; mass spectrometry; provenance; quality control; surveys;     Show all 7 Subjects
Abstract:
... Consumption of honey cannot raise any concern about its wholesomeness, safety and quality in reference to the content of different contaminants, particularly trace and hazardous elements. Element analysis of honey by atomic and mass spectrometry methods is an important part of its quality and safety. The present paper comprehensively reviews recent achievements in element analysis of honey that ha ...
DOI:
10.1016/j.trac.2017.05.009

16. Use of Fourier transform near-infrared spectroscopy combined with a relevance vector machine to discriminate Tetrastigma hemsleyanum (Sanyeqing) from other related species

Author:
Fu, Caili; Li, Ying; Wang, Wu; Qiu, Bin; Lin, Zhenyu; Wang, Shaoyun; Wang, Suhua; Asiri, Abdullah M.; Alamry, Khalid A.
Source:
Analytical methods 2017 v.9 no.27 pp. 4023-4027
ISSN:
1759-9679
Subject:
chemometrics,   etc   ; Tetrastigma; models; near-infrared spectroscopy; wavelengths; China;     Show all 6 Subjects
Abstract:
... Few studies have been carried out on the discrimination of precious Tetrastigma hemsleyanum, also known as Sanyeqing in China. Fourier transform near-infrared (FT-NIR) spectroscopy coupled with chemometric class-modelling techniques to rapidly and effectively discriminate T. hemsleyanum was investigated in this study. A relevance vector machine (RVM) was used to build a stable and accurate model. ...
DOI:
10.1039/c7ay00936d

17. Application of chemometric techniques in studies of toxicity of selected commercially available products for infants and children

Author:
Szczepańska, Natalia; Kudłak, Błażej; Nedyalkova, Miroslava; Simeonov, Vasil; Namieśnik, Jacek
Source:
Environmental monitoring and assessment 2017 v.189 no.7 pp. 309
ISSN:
0167-6369
Subject:
chemometrics,   etc   ; children; ecotoxicology; heat treatment; infants; principal component analysis; toxicity;     Show all 7 Subjects
Abstract:
... The goal of the present study is to assess the impact of the experimental conditions for extraction procedures (time of extraction, thermal treatment and type of extraction media) as applied to several baby and infant products checked for their possible ecotoxicological response when tested by various ecotoxicity tests (Microtox®, Ostracodtoxkit F™ and Xenoscreen YES/YAS™). The systems under consi ...
DOI:
10.1007/s10661-017-6007-2

18. An enantioselective voltammetric sensor for the recognition of propranolol stereoisomers

Author:
Sidel’nikov, A. V.; Maistrenko, V. N.; Zil’berg, R. A.; Yarkaeva, Yu. A.; Khamitov, E. M.
Source:
Journal of analytical chemistry 2017 v.72 no.5 pp. 575-581
ISSN:
1061-9348
Subject:
chemometrics,   etc   ; electrodes; enantiomers; graphene; molecular dynamics; propranolol; uracil;     Show all 7 Subjects
Abstract:
... An enantioselective voltammetric sensor for the recognition of propranolol stereoisomers is developed based on a carbon-paste electrode modified with uracil supramolecular structures and the use of chemometric methods. The conditions for the formation of an enantioselective selector on the surface of graphite (graphene) particles and the selective registration of voltammograms of enantiomers, as w ...
DOI:
10.1134/S1061934817050112

19. New approaches towards discrimination of fresh/chilled and frozen/thawed chicken breasts by HADH activity determination: Customized slope fitting and chemometrics

Author:
Boerrigter-Eenling, Rita; Alewijn, Martin; Weesepoel, Yannick; van Ruth, Saskia
Source:
Meat science 2017 v.126 pp. 43-49
ISSN:
0309-1740
Subject:
chemometrics,   etc   ; arithmetics; breasts; chicken meat; chickens; fillets; markets; prices;     Show all 8 Subjects
Abstract:
... Fresh/chilled chicken breasts retail at a higher price than their frozen/thawed counterparts. Verification of the fresh/thawed status of chicken meat is determined by measuring β-hydroxyacyl-Coenzyme A-hydrogenase (HADH) activity present in meat intra-cellular liquids spectrophotometrically. However, considerable numbers of reference samples are required for the current arithmetic method, adding t ...
DOI:
10.1016/j.meatsci.2016.12.009

20. Use of chemometrics to optimize a glucose assay on a paper microfluidic platform

Author:
Avoundjian, Ani; Jalali-Heravi, Mehdi; Gomez, Frank A.
Source:
Analytical and bioanalytical chemistry 2017 v.409 no.10 pp. 2697-2703
ISSN:
1618-2642
Subject:
chemometrics,   etc   ; glucose; glucose oxidase; paper; peroxidase; potassium iodide;     Show all 6 Subjects
Abstract:
... We describe the use of a chemometrics-based computational platform to optimize a glucose assay on a microfluidic paper-based analytical device (μPAD). Glucose is colorimetrically detected in the presence of glucose oxidase (GOx), horseradish peroxidase (HRP), and potassium iodide (KI). Using a Y-shaped paper microfluidic chip, the concentration of glucose, volume of reagents, and the length and wi ...
DOI:
10.1007/s00216-017-0214-0