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1. Chemometrics in analytical chemistry—part II: modeling, validation, and applications

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 2018 v.410 no.26 pp. 6691-6704
ISSN:
1618-2642
Subject:
chemometrics,   etc   ; experimental design; models;     Show all 3 Subjects
Abstract:
... The contribution of chemometrics to important stages throughout the entire analytical process such as experimental design, sampling, and explorative data analysis, including data pretreatment and fusion, was described in the first part of the tutorial “Chemometrics in analytical chemistry.” This is the second part of a tutorial article on chemometrics which is devoted to the supervised modeling of ...
DOI:
10.1007/s00216-018-1283-4

2. Correction to: Characterization of Croatian Honeys by Right-Angle Fluorescence Spectroscopy and Chemometrics

Author:
Strelec, Ivica; Brodar, Lidija; Flanjak, Ivana; Čačić Kenjerić, Frane; Kovač, Tihomir; Čačić Kenjerić, Daniela; Primorac, Ljiljana
Source:
Food analytical methods 2018 v.11 no.3 pp. 839
ISSN:
1936-9751
Subject:
chemometrics,   etc   ; fluorescence emission spectroscopy; honey;     Show all 3 Subjects
Abstract:
... The original version of this article unfortunately contained an incorrect version of author’s names and surnames (underlined). The correct names and surnames are: “Ivica Strelec”, “Lidija Brodar”, “Ivana Flanjak”, “Frane Čačić Kenjerić”, “Tihomir Kovač”, “Daniela Čačić Kenjerić”, “Ljiljana Primorac”. ...
DOI:
10.1007/s12161-017-1100-2

3. Chemometrics in forensic science

Author:
Kumar, Raj; Sharma, Vishal
Source:
Trends in analytical chemistry 2018 v.105 pp. 191-201
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; analytical methods; forensic sciences; multivariate analysis;     Show all 4 Subjects
Abstract:
... This review represents a detailed discussion of the multivariate methods used in the examination of forensic exhibits; their advantages, disadvantages, and efficiency are compared. The last decade has seen the application of the chemometric methods combined with analytical techniques for characterization and discrimination of samples, which leads to the informative and representative examinations ...
DOI:
10.1016/j.trac.2018.05.010

4. Chemometric study on the electrochemical incineration of diethylenetriaminepentaacetic acid using boron-doped diamond anode

Author:
Xian, Jiahui; Liu, Min; Chen, Wei; Zhang, Chunyong; Fu, Degang
Source:
Chemosphere 2018 v.198 pp. 257-265
ISSN:
0045-6535
Subject:
chemometrics,   etc   ; anodes; electrochemistry; mineralization; models; oxidation; sulfates;     Show all 7 Subjects
Abstract:
... The electrochemical incineration of diethylenetriaminepentaacetic acid (DTPA) with boron-doped diamond (BDD) anode had been initially performed under galvanostatic conditions. The main and interaction effects of four operating parameters (flow rate, applied current density, sulfate concentration and initial DTPA concentration) on mineralization performance were investigated. Under similar experime ...
DOI:
10.1016/j.chemosphere.2018.01.147

5. Recent developments in quantitative SERS: Moving towards absolute quantification

Author:
Goodacre, Royston; Graham, Duncan; Faulds, Karen
Source:
Trends in analytical chemistry 2018 v.102 pp. 359-368
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; Raman spectroscopy; multivariate analysis; quantitative analysis;     Show all 4 Subjects
Abstract:
... Surface-enhanced Raman scattering (SERS) generates molecularly specific fingerprints of analytes and when the experimental conditions are carefully controlled this is highly quantitative. This review critiques the development of quantitative SERS from simple univariate assessment of single vibrational modes to multivariate analysis of the whole spectrum for improved quantification. SERS has also b ...
DOI:
10.1016/j.trac.2018.03.005

6. Mid infrared spectroscopy and chemometrics as tools for the classification of roasted coffees by cup quality

Author:
Craig, Ana Paula; Botelho, Bruno G.; Oliveira, Leandro S.; Franca, Adriana S.
Source:
Food chemistry 2018 v.245 pp. 1052-1061
ISSN:
0308-8146
Subject:
chemometrics,   etc   ; infrared spectroscopy; models; prediction; roasting;     Show all 5 Subjects
Abstract:
... Sensory (cup) analysis is a reliable methodology for green coffee quality evaluation, but faces barriers when applied to commercial roasted coffees due to lack of information on roasting conditions. The aim of this study was to examine the potential of mid-infrared spectroscopy for predicting cup quality of arabica coffees of different roasting degrees. PCA analysis showed separation of arabica an ...
DOI:
10.1016/j.foodchem.2017.11.066

7. Possibility of Comparison of the Similar Pharmaceuticals from Different Producers by Spectroscopic System Based on Hollow-Core Photonic-Crystal Fiber

Author:
Bzheumikhov, K.A.; Margushev, Z.Ch.; Savoiskii, Yu.V.
Source:
Journal of analytical chemistry 2018 v.73 no.4 pp. 344-350
ISSN:
1061-9348
Subject:
chemometrics,   etc   ; algorithms; drugs; rapid methods; spectroscopy; wavelengths;     Show all 6 Subjects
Abstract:
... The results of complex studies of a possibility of the rapid analysis of solutions using a spectroscopic system based on a hollow-core photonic-crystal fiber are presented. Pharmaceutical preparations of vitamins B and C from various manufacturers were selected as test samples. The transformation of the transmission spectra of the fiber after filling hollow channels with an analyte solution was ob ...
DOI:
10.1134/S1061934818040020

8. A chemometric study in the area of feasible solution of an acid–base titration of N-methyl-6-oxyquinolone

Author:
Sawall, Mathias; Schmode, Stella; Schröder, Henning; Ludwig, Ralf; Neymeyr, Klaus
Source:
RSC advances 2018 v.8 no.18 pp. 9922-9932
ISSN:
2046-2069
Subject:
chemometrics,   etc   ; chemical reactions; fluorescence; spectral analysis; titration;     Show all 5 Subjects
Abstract:
... Multivariate curve resolution methods aim at recovering the underlying chemical components from spectroscopic data on chemical reaction systems. In most cases the spectra and concentration profiles of the pure components cannot be uniquely determined from the given spectral data. Instead continua of possible factors exist. This fact is known as rotational ambiguity. The sets of all possible pure c ...
DOI:
10.1039/c7ra13427d

9. Chemometric assisted correlation optimized warping of chromatograms: optimizing the computational time for correcting the drifts in chromatographic peak positions

Author:
Kumar, Keshav
Source:
Analytical methods 2018 v.10 no.9 pp. 1006-1014
ISSN:
1759-9679
Subject:
chemometrics,   etc   ; chromatography; data collection; factor analysis;     Show all 4 Subjects
Abstract:
... Correlation optimized warping has been the most used technique to correct the drifts in peak positions. COW aligns the unaligned chromatogram to the reference chromatogram provided slack (t) and segment lengths (m) are optimized. However, several combinations of m and t need to be tested before finding the optimum combination of m and t. The optimization of these two parameters is laborious and co ...
DOI:
10.1039/c8ay00084k

10. Chemometric Unmixing of Petroleum Mixtures by Negative Ion ESI FT-ICR MS Analysis

Author:
Jiang, Bin; Zhan, Zhao-Wen; Shi, Quan; Liao, Yuhong; Zou, Yan-Rong; Tian, Yankuan; Peng, Ping’an
Source:
Analytical chemistry 2018 v.91 no.3 pp. 2209-2215
ISSN:
1520-6882
Subject:
chemometrics,   etc   ; least squares; oil fields; oil spills; oils; petroleum;     Show all 6 Subjects
Abstract:
... Identification and quantification of mixed sources of petroleum reservoirs as well as the sources of oil spills generally requires the molecular composition information about the mixture. In this study, the relative concentrations of a series of polar acidic compounds, semiquantified by negative ion ESI FT-ICR MS, were calculated using alternating least-squares (ALS) to unmix a group of oil mixtur ...
DOI:
10.1021/acs.analchem.8b04790

11. Chemometric-Assisted Spectrophotometric Method for the Simultaneous Determination of Ciprofloxacin and Doxycycline Hyclate in Pharmaceutical Formulations

Author:
Eticha, Tadele; Kahsay, Getu; Asefa, Fitsum; Hailu, Teklebrhan; Gebretsadik, Hailekiros; Gebretsadikan, Tesfamichael; Thangabalan, Boovizhikannan
Source:
Journal of Analytical Methods in Chemistry (Online) 2018 v.2018
ISSN:
2090-8873
Subject:
chemometrics,   etc   ; ciprofloxacin; doxycycline; drug formulations; drugs; models; spectrophotometers; wavelengths;     Show all 8 Subjects
Abstract:
... Two chemometrics methods—principal component regression and partial least squares—were developed for simultaneous spectrophotometric estimation of ciprofloxacin and doxycycline hyclate in pharmaceutical dosage forms without any pretreatment. The UV spectra of both drugs were recorded at concentrations within their linear ranges between 200 and 400 nm with the intervals λ = 2 nm at 100 wavelengths ...
DOI:
10.1155/2018/9538435
PubMed:
30662790
PubMed Central:
PMC6312589

12. Triarylmethane Fluorophores Resistant to Oxidative Photobluing

Author:
Butkevich, Alexey N.; Bossi, Mariano L.; Lukinavičius, Gražvydas; Hell, Stefan W.
Source:
Journal of the American Chemical Society 2018 v.141 no.2 pp. 981-989
ISSN:
1520-5126
Subject:
chemometrics,   etc   ; fluorescence; fluorescent dyes; image analysis; photobleaching; rhodamines;     Show all 6 Subjects
Abstract:
... Spectral stability of small-molecule fluorescent probes is required for correct interpretation and reproducibility of multicolor fluorescence imaging data, in particular under high (de)excitation light intensities of super-resolution imaging or in single-molecule applications. We propose a synthetic approach to a series of spectrally stable rhodamine fluorophores based on sequential Ru- and Cu-cat ...
DOI:
10.1021/jacs.8b11036
PubMed:
30562459
PubMed Central:
PMC6728092

13. A study into the ageing and dating of blue ball tip inks on paper using in situ visible spectroscopy with chemometrics

Author:
Sauzier, Georgina; McGann, Jasmine; Lewis, Simon W.; van Bronswijk, Wilhelm
Source:
Analytical methods 2018 v.10 no.47 pp. 5613-5621
ISSN:
1759-9679
Subject:
chemometrics,   etc   ; age determination; least squares; models; ultraviolet-visible spectroscopy;     Show all 5 Subjects
Abstract:
... This paper presents a study into the potential of visible spectroscopy with chemometrics as an approach to dating blue ball tip inks on paper documents. Analysis of six inks left under various conditions found that the majority of those kept in the dark could still be matched to the source pen after 32 months of ageing. Conversely, the majority of those exposed to light exhibited rapid spectral ch ...
DOI:
10.1039/c8ay01418c

14. Discriminating volcanic centers with handheld laser-induced breakdown spectroscopy (LIBS)

Author:
Harmon, Russell S.; Throckmorton, Chandra S.; Hark, Richard R.; Gottfried, Jennifer L.; Wörner, Gerhard; Harpp, Karen; Collins, Leslie
Source:
Journal of archaeological science 2018 v.98 pp. 112-127
ISSN:
0305-4403
Subject:
chemometrics,   etc   ; archaeology; atomic absorption spectrometry; basalt; databases; provenance; tectonics;     Show all 7 Subjects
Abstract:
... Microcrystalline igneous rocks of volcanic origin, such as basalt or rhyolite, were a common source of prehistoric stone tools. This study explores the use of laser-induced breakdown spectroscopy (LIBS) as part of an effort to develop analytical tools to examine geological materials of archaeological interest. LIBS is a method of atomic emission spectroscopy capable of providing rapid, in situ ele ...
DOI:
10.1016/j.jas.2018.07.009

15. Chemometric approach to correlations between retention parameters of non-polar HPLC columns and physicochemical characteristics for ampholytic substances of biological and pharmaceutical relevance

Author:
Judycka, Urszula; Jagiello, Karolina; Gromelski, Maciej; Bober, Leszek; Błażejowski, Jerzy; Puzyn, Tomasz
Source:
Journal of chromatography 2018 v.1095 pp. 8-14
ISSN:
1570-0232
Subject:
chemometrics,   etc   ; high performance liquid chromatography; models; pH; prediction;     Show all 5 Subjects
Abstract:
... The correlations between the retention parameters of forty ampholytic, biologically active and/or pharmaceutically relevant substances (obtained for three non-polar HPLC columns at various compositions of mobile phases and pH conditions: 2.5, 7.0, 11.5) and their thirty-two physicochemical (calculated/spectral) characteristics were investigated by applying chemometric methods of analysis. In three ...
DOI:
10.1016/j.jchromb.2018.07.019

16. Secondary structure assessment of formulated bevacizumab in the presence of SDS by deep ultraviolet resonance Raman (DUVRR) spectroscopy

Author:
Qiu, Chen; Arzhantsev, Sergey
Source:
Analytical biochemistry 2018 v.555 pp. 26-32
ISSN:
0003-2697
Subject:
chemometrics,   etc   ; drugs; models; monoclonal antibodies; sodium dodecyl sulfate; spectroscopy;     Show all 6 Subjects
Abstract:
... A deep-ultraviolet resonance Raman (DUVRR) spectroscopic method has been used to study the secondary structural changes of a therapeutic monoclonal antibody (mAb), bevacizumab (Avastin™) under a chemical stress: the presence of sodium dodecyl sulfate (SDS). The results demonstrate that DUVRR spectroscopy can assay the higher order structure of the formulated protein in a sensitive and selective ma ...
DOI:
10.1016/j.ab.2018.06.003

17. Study on the discrimination between Corydalis Rhizoma and its adulterants based on HPLC-DAD-Q-TOF-MS associated with chemometric analysis

Author:
Zheng, Xiaojiao; Zheng, Wenlin; Zhou, Jingjing; Gao, Xue; Liu, Zhihui; Han, Na; Yin, Jun
Source:
Journal of chromatography 2018 v.1090 pp. 110-121
ISSN:
1570-0232
Subject:
chemometrics,   etc   ; Corydalis; Oriental traditional medicine; adulterated products; alkaloids; chromatography; China;     Show all 7 Subjects
Abstract:
... Corydalis Rhizoma (Yanhuso), is a crucial antianalgesic Traditional Chinese Medicine in clinic. Its adulterants (Northeast Yanhusuo), which are also from Corydalis and distributed in Northeast area of China, are used instead of Corydalis Rhizoma in the local places with a long history. In this paper, we compared the chemical differences of Corydalis Rhizoma and its seven adulterants by HPLC-DAD-Q- ...
DOI:
10.1016/j.jchromb.2017.10.028

18. ComDim: From multiblock data analysis to path modeling

Author:
Cariou, Véronique; Qannari, El Mostafa; Rutledge, Douglas N.; Vigneau, Evelyne
Source:
Food quality and preference 2018 v.67 pp. 27-34
ISSN:
0950-3293
Subject:
chemometrics,   etc   ; case studies; data collection; models; sensory evaluation;     Show all 5 Subjects
Abstract:
... ComDim (Common Dimensions) analysis was initially introduced within the context of sensometrics to analyze conventional and free choice sensory profiling data, and more generally multiblock datasets. Thereafter, it has gained some popularity in chemometrics and has been extended in different ways to meet specific needs. Recently, this strategy of analysis has been adapted to the supervised case, u ...
DOI:
10.1016/j.foodqual.2017.02.012

19. Update on thalassemia diagnosis: New insights and methods

Author:
Risoluti, Roberta; Materazzi, Stefano; Sorrentino, Francesco; Bozzi, Carlotta; Caprari, Patrizia
Source:
Talanta 2018 v.183 pp. 216-222
ISSN:
0039-9140
Subject:
chemometrics,   etc   ; erythrocytes; hemoglobin; models; patients; prediction; thalassemia; thermal properties; thermogravimetry;     Show all 9 Subjects
Abstract:
... A novel approach based on Thermogravimetric analysis followed by Chemometrics (TGA/Chemometrics) is provided for Thalassemia diagnosis and a comprehensive study consisting of the coupled approach TGA/Chemometrics, the Complete Blood Count (CBC) and Red Blood Cell (RBC) indices is developed and results are compared.A number of 128 subjects were involved in this study included 16 thalassemia interme ...
DOI:
10.1016/j.talanta.2018.02.071

20. Raman spectroscopy for forensic purposes: Recent applications for serology and gunshot residue analysis

Author:
Doty, Kyle C.; Lednev, Igor K.
Source:
Trends in analytical chemistry 2018 v.103 pp. 215-222
ISSN:
0165-9936
Subject:
chemometrics,   etc   ; Raman spectroscopy; crime; forensic sciences; instrumentation; nondestructive methods; serology;     Show all 7 Subjects
Abstract:
... The realm of forensics is scientifically complex with multiple disciplines utilizing a plethora of analytical techniques to identify, detect, and differentiate between countless types of evidence for solving crimes. The rapid, highly-selective, and nondestructive method of Raman spectroscopy (RS) has shown continued promise for analysis of many types of forensic samples. The incorporation of chemo ...
DOI:
10.1016/j.trac.2017.12.003