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You searched for: Subject chemometrics Remove constraint Subject: chemometrics Subject term acetonitrile Remove constraint Subject term: acetonitrile
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1. Chemometric optimization of salting-out assisted liquid–liquid extraction (SALLE) combined with LC-MS/MS for the analysis of carvedilol enantiomers in human plasma: Application to clinical pharmacokinetics

Author:
Marcella Pavan; Priscila Yamamoto; Rodrigo Moreira da Silva; Wilson Salgado Junior; José dos Santos; Rafael Kemp; Ajith Sankarankutty; Natália de Moraes; Cristiane de Gaitani
Source:
Journal of chromatography 2022 v.1205 pp. 123338
ISSN:
1570-0232
Subject:
absorption; acetic acid; acetonitrile; ammonium acetate; bariatric surgery; chemometrics; electrospray ionization mass spectrometry; enantiomers; humans; lidocaine; liquid-liquid extraction; oral administration; pharmacokinetics; residual effects; solubility; standard deviation
Abstract:
... Carvedilol is a commonly used antihypertensive whose oral absorption is limited by low solubility and significant first-pass metabolism. This work aimed to apply chemometrics for the optimization of a salting-out assisted liquid–liquid extraction (SALLE) combined with LC-MS/MS to analyze carvedilol enantiomers in plasma samples. Method development and validation were driven for application in phar ...
DOI:
10.1016/j.jchromb.2022.123338

2. Procedure to explore a ternary mixture diagram to find the appropriate gradient profile in liquid chromatography with fluorescence detector. Application to determine four primary aromatic amines in napkins

Author:
M.M. Arce; D. Castro; L.A. Sarabia; M.C. Ortiz; S. Sanllorente
Source:
Journal of chromatography 2022 v.1676 pp. 463252
ISSN:
0021-9673
Subject:
acetonitrile; aniline; chemometrics; control methods; fluorescence; methanol; models; paper
Abstract:
... The purpose of this work is to develop a tool to search for a gradient profile with ternary or binary mixtures in liquid chromatography, that can provide well-resolved chromatograms in the shortest time for multianalyte analysis. This approach is based exclusively on experimental data and does not require a retention time model of the compounds to be separated. The methodology has been applied for ...
DOI:
10.1016/j.chroma.2022.463252

3. Retention mechanisms of imidazoline and piperazine-related compounds in non-aqueous hydrophilic interaction and supercritical fluid chromatography based on chemometric design and analysis

Author:
D. Obradović; Ł. Komsta; A.N. Stavrianidi; O.A. Shpigun; O.I. Pokrovskiy; Z. Vujić
Source:
Journal of chromatography 2022 v.1678 pp. 463340
ISSN:
0021-9673
Subject:
acetonitrile; ammonium; carbon dioxide; chemometrics; enthalpy; experimental design; factor analysis; formates; formic acid; hydrophilic interaction chromatography; hydrophilicity; ligands; molecular weight; principal component analysis; pyridines; pyrroles; regression analysis; serotonin receptors; supercritical fluid chromatography; temperature
Abstract:
... The experimental design methodology based on central composite design of experiments was applied to compare the retention mechanisms in supercritical fluid chromatography (SFC) and non-aqueous hydrophilic interaction liquid chromatography (NA-HILIC). The selected set consists of 26 compounds that belong to imidazoline and serotonin receptor ligands. The different chemometric tools (multiple linear ...
DOI:
10.1016/j.chroma.2022.463340

4. Simultaneous qualitative and quantitative analysis of eight alkaloids in Corydalis Decumbentis Rhizoma (Xiatianwu) and Corydalis Rhizoma (Yanhusuo) by high‐performance liquid chromatography and high‐resolution mass spectrometry combined with chemometric methods

Author:
Fan Wu; Mengmei Wu; Chuchu Zhong; Jie Peng; Menghua Wu; Hui Cao; Ying Zhang; Zhiguo Ma
Source:
Journal of separation science 2022 v.45 no.15 pp. 2833-2844
ISSN:
1615-9306
Subject:
Corydalis; acetic acid; acetonitrile; chemometrics; detection limit; diodes; high performance liquid chromatography; mass spectrometry; principal component analysis; quality control; quantitative analysis; rhizomes; separation; triethylamine
Abstract:
... In this study, we established a comprehensive high‐performance liquid chromatography coupled with diode array detection and high‐resolution mass spectrometry method to identify 10 and quantified eight constituents in Corydalis Decumbentis Rhizoma (“Xiatianwu” in Chinese) and Corydalis Rhizoma (“Yanhusuo” in Chinese). Chemometric methods were applied to distinguish the botanical origins of the Xiat ...
DOI:
10.1002/jssc.202200259

5. Characterization of the new CelerisTM Arginine column: Retentive behaviour through a combination of chemometric tools and potential in drug analysis

Author:
Giacomo Russo; Maura Vallaro; Luca Cappelli; Scott Anderson; Giuseppe Ermondi; Giulia Caron
Source:
Journal of chromatography 2021 v.1651 pp. 462316
ISSN:
0021-9673
Subject:
acetonitrile; arginine; chemometrics; chromatography; drugs; hydrogen bonding; least squares; lipophilicity; markets; pH; solutes
Abstract:
... Celerisᵀᴹ Arginine (ARG) is a mixed-mode stationary phase recently released on the market. To characterize its analytical behavior, the retention factors of a pool (n=100, of which 36 neutrals, 26 acids and 38 bases) of pharmaceutically relevant compounds have been measured on this phase over eight percentages (from 10 to 90% v/v) of acetonitrile (MeCN) as organic modifier. The ARG phase exhibited ...
DOI:
10.1016/j.chroma.2021.462316

6. Chemometrics of anisotropic lipophilicity of anticancer androstane derivatives determined by reversed-phase ultra high performance liquid chromatography with polar aprotic and protic modifiers

Author:
Strahinja Kovačević; Milica Karadžić Banjac; Jasmina Anojčić; Sanja Podunavac-Kuzmanović; Lidija Jevrić; Andrea Nikolić; Marina Savić; Ivana Kuzminac
Source:
Journal of chromatography 2022 v.1673 pp. 463197
ISSN:
0021-9673
Subject:
absorption; acetonitrile; androstanes; anisotropy; antineoplastic activity; biopharmaceuticals; chemometrics; computer simulation; excretion; lactones; lipophilicity; metabolism; methanol; quantitative structure-activity relationships; toxicity; toxicology; ultra-performance liquid chromatography
Abstract:
... The research of the use of steroid compounds in the treatment of various types of cancer has a history of more than 50 years. Numerous steroid derivatives have expressed significant anticancer activity, however the thorough analysis of their physicochemical and toxicological properties is required prior to their clinical application. The present study is focused on the characterization of physicoc ...
DOI:
10.1016/j.chroma.2022.463197

7. Eco-friendly multivariate curve resolution-alternating least squares and chromatographic quantifications of some veterinary drug residues in pharmaceutical industrial wastewater

Author:
Osama I. Abdel Sattar; Hamed H. M. Abuseada; Mohamed S. Emara; Mahmoud Rabee
Source:
RSC advances 2021 v.11 no.5 pp. 2935-2946
ISSN:
2046-2069
Subject:
acetonitrile; ammonia; chemometrics; cost effectiveness; densitometry; ethyl acetate; high performance liquid chromatography; industrial wastewater; ivermectin; methanol; models; quantitative analysis; rafoxanide; silica gel; solid phase extraction; sulfamethazine; thin layer chromatography; toluene; veterinary drugs
Abstract:
... Three eco-friendly and cost-effective analytical methods were developed and optimized for quantitative analysis of some veterinary drug residues in production wastewater samples. The studied drugs were ivermectin, rafoxanide and sulfadimidine. A solid-phase extraction procedure was employed using Bond Elut C18 cartridges, prior to analysis. The first method was a chemometric approach called multiv ...
DOI:
10.1039/d0ra08850a

8. Development of differential pulse voltammetric method for determining samarium (III) through electroanalytical study of the metal ion in acetonitrile using Box–Behnken design

Author:
Santhy Wyantuti; Uji Pratomo; Lastri A. Manullang; Diana Hendrati; Yeni Wahyuni Hartati; Husein H. Bahti
Source:
Heliyon 2021 v.7 no.4 pp. e06602
ISSN:
2405-8440
Subject:
acetonitrile; chemometrics; detection limit; experimental design; samarium; standard deviation; voltammetry
Abstract:
... The development of methods for the efficient and reliable separation and routine analysis of rare-earth elements (REEs), including samarium (Sm), proceeds to draw in the interest of the many researchers, attributable to the similar physical and chemical properties of these elements. Note that although the voltammetric determination of Sm has been described in the literature, thus far, no chemometr ...
DOI:
10.1016/j.heliyon.2021.e06602

9. Generic multicriteria approach to determine the best precipitation agent for removal of biomacromolecules prior to non-targeted metabolic analysis

Author:
Sofie B. Knudsen; Nikoline J. Nielsen; Johan Qvist; Kim B. Andersen; Jan H. Christensen
Source:
Journal of chromatography 2021 v.1167 pp. 122567
ISSN:
1570-0232
Subject:
acetonitrile; amino acids; ammonium sulfate; chemometrics; electrospray ionization mass spectrometry; fermentation; liquid chromatography; metabolites; methanol; models; peptides; principal component analysis; solvents; trichloroacetic acid
Abstract:
... The removal of biomacromolecules from biofluids decreases the sample complexity and lower electrospray suppression effects. Furthermore, it can increase the analysis sensitivity, precision, and selectivity. Often removal approaches evaluate the model based on a single criterion, like protein removed or response of one of few specific metabolites. In this study, we used a multicriteria approach to ...
DOI:
10.1016/j.jchromb.2021.122567

10. Chemometric Optimization of QuEChERS Extraction Method for Polyphenol Determination in Beers by Liquid Chromatography with Ultraviolet Detection

Author:
Oscar Galarce-Bustos; Lissette Novoa; Jessy Pavon-Perez; Karem Henriquez-Aedo; Mario Aranda
Source:
Food analytical methods 2019 v.12 no.2 pp. 448-457
ISSN:
1936-9751
Subject:
4-hydroxybenzoic acid; acetonitrile; acidification; acidity; beers; caffeic acid; chemometrics; formic acid; liquid chromatography; p-coumaric acid; polyphenols; regression analysis; screening; standard deviation
Abstract:
... QuEChERS methodology is a new alternative for polyphenol analysis in foods and beverages. This extractive and clean up method includes several steps that should be optimized to accomplish a fast and efficient extraction. In this work, chemometrics tools were applied to optimize QuEChERS parameters for polyphenol extraction from beers. By means of D-optimal screening design, the most influential ex ...
DOI:
10.1007/s12161-018-1376-x

11. Development and Optimization of Stereoselective Liquid Chromatographic Method for Chiral Separation of (±)-cetirizine and Enantiopurity Assessment of R-levocetirizine

Author:
Valliappan Kannappan; Selvakumar Kanthiah
Source:
Journal of analytical chemistry 2020 v.75 no.3 pp. 349-357
ISSN:
1061-9348
Subject:
acetonitrile; additives; amines; antagonists; chemometrics; drug formulations; enantiomers; guidelines; high performance liquid chromatography; methanol; oral administration; solvents; stereoselectivity; wavelengths
Abstract:
... R-levocetirizine, the racemic switch of (±)-cetirizine, is a potent H₁-receptor antagonist. R-levocetirizine is currently marketed as oral dosage forms used to prevent and treat allergic conditions. In the present study, a stereoselective HPLC method was developed and optimized for the determination of cetirizine enantiomers in bulk and formulations by employing a chemometric tool. Chromatographic ...
DOI:
10.1134/S1061934820030090

12. QbD-steered development and validation of an RP-HPLC method for quantification of ferulic acid: Rational application of chemometric tools

Author:
Sumant Saini; Teenu Sharma; Asha Patel; Ranjot Kaur; S.K. Tripathi; O.P. Katare; Bhupinder Singh
Source:
Journal of chromatography 2020 v.1155 pp. 122300
ISSN:
1570-0232
Subject:
Monte Carlo method; acetic acid; acetonitrile; chemometrics; cost effectiveness; experimental design; ferulic acid; humans; pH; principal component analysis; quantitative analysis; reversed-phase high performance liquid chromatography; risk estimate; screening; variance; wavelengths
Abstract:
... The present work describes the systematic development of a simple, rapid, sensitive, robust, effective and cost-effective reversed-phase high performance liquid chromatographic method for quantitative analysis of ferulic acid using analytical quality by design paradigms. Initially, apt wavelength for the analysis of ferulic acid was selected employing principal component analysis as the chemometri ...
DOI:
10.1016/j.jchromb.2020.122300

13. Simultaneous quantitative analysis of nine constituents in six Chinese medicinal materials from Citrus genus by high‐performance liquid chromatography and high‐resolution mass spectrometry combined with chemometric methods

Author:
Fang Tian; Xiao‐Fang He; Jie Sun; Xin‐Dan Liu; Ying Zhang; Hui Cao; Meng‐Hua Wu; Zhi‐Guo Ma
Source:
Journal of separation science 2020 v.43 no.4 pp. 736-747
ISSN:
1615-9306
Subject:
Citrus; acetonitrile; chemical composition; chemometrics; coumarin; detection limit; flavonoids; formic acid; high performance liquid chromatography; mass spectrometry; quality control; quantitative analysis; ripening
Abstract:
... In this study, we aim to determine the chemical constituents of six Chinese medicinal materials from the Citrus genus using high‐performance liquid chromatography and high‐resolution mass spectrometry. Eight flavonoids and one coumarin were identified and further quantified as marker substances by high‐performance liquid chromatography method. The separation was performed on an Agilent TC‐C₁₈ colu ...
DOI:
10.1002/jssc.201901033

14. Analysis of the retention of tetracyclines on reversed-phase columns: Chemometrics, design of experiments and quantitative structure-property relationship (QSPR) study for interpretation and optimization

Author:
Claire Lafossas; Florence Benoit-Marquié; Jean Christophe Garrigues
Source:
Talanta 2019 v.198 pp. 550-559
ISSN:
0039-9140
Subject:
acetonitrile; chemometrics; chlortetracycline; chromatography; doxycycline; experimental design; methanol; models; oxytetracycline; pH; quantitative structure-activity relationships; solvents; temperature; tetracycline
Abstract:
... In this study, design of experiments was applied for the analysis of 6 reversed phase U-HPLC columns used for the separation of four tetracyclines (TCs): tetracycline, doxycycline, chlortetracycline and oxytetracycline in different elution conditions. In a first part, a fractional factorial design (24-1) was used to study the influence of four chromatographic parameters: column temperature, pH, fl ...
DOI:
10.1016/j.talanta.2019.02.051

15. Determination of six veterinary pharmaceuticals in egg by liquid chromatography: Chemometric optimization of a novel air assisted-dispersive liquid-liquid microextraction by solid floating organic drop

Author:
Carla M. Teglia; Lucia Gonzalo; María J. Culzoni; Héctor C. Goicoechea
Source:
Food chemistry 2019 v.273 pp. 194-202
ISSN:
0308-8146
Subject:
acetonitrile; air; albendazole; chemometrics; chloramphenicol; eggs; enrofloxacin; liquid chromatography; liquid-phase microextraction; methanol; methylene chloride; nicarbazin; pH; sodium phosphate; solidification; solvents; trimethoprim; veterinary drugs; zinc sulfate
Abstract:
... Two extraction strategies for albendazole, chloramphenicol, trimethoprim, enrofloxacin, oxitetracycline and nicarbazin in egg were optimized for its quantitation by liquid chromatography. First, two designs were built to find out the optimized condition for the air assisted-dispersive liquid-liquid microextraction based on solidification of organic drop: a fractional factorial and a central compos ...
DOI:
10.1016/j.foodchem.2017.08.034

16. Energy Transfer between CNT Surface and −Re(CO)₃(phen)⁺* Pendants Grafted to P4VP in Nanohybrid Shish-Kebob-like Structures

Author:
Iván Maisuls; Stefan Ostendorp; Gerhard Wilde; A. Jorge Parola; Cristian A. Strassert; Ezequiel Wolcan
Source:
Journal of physical chemistry 2019 v.124 no.1 pp. 1238-1248
ISSN:
1932-7455
Subject:
acetonitrile; adsorption; carbon nanotubes; chemometrics; energy transfer; luminescence; methanol; nanohybrids; oxygen; polymers; rhenium; solvents; spectroscopy; transmission electron microscopy
Abstract:
... The adsorption of a Re(CO)₃(phen)-poly(4-vinylpyridine) polymer, RePVP, on multiwall carbon nanotubes surfaces is studied by transmission electron microscopy and absorption spectroscopy in combination with chemometric techniques in MeOH/H₂O solvent mixture. Nanohybrid structures like a shish-kebab (NHSK) are observed by TEM when RePVP is wrapped around carbon nanotubes (CNTs) surfaces. The associa ...
DOI:
10.1021/acs.jpcc.9b10567

17. Establishment and Application of Infant Formula Fingerprints by RP-HPLC

Author:
Peipei Gao; Bo Shi; Zhicheng Li; Ping Wang; Chengcheng Yin; Yanjun Yin; Linsen Zan
Source:
Food analytical methods 2018 v.11 no.1 pp. 23-33
ISSN:
1936-9751
Subject:
acetonitrile; chemometrics; infant formulas; principal component analysis; reversed-phase high performance liquid chromatography; wavelengths
Abstract:
... An efficient method for rapid and simple identification of infant formula quality was investigated so as to prevent brand counterfeit of infant formulas. Reversed-phase, high-performance liquid chromatography (RP-HPLC) method combined with chemometric method was developed for fingerprints analysis. To optimize the RP-HPLC conditions, the RP-HPLC analysis was performed on a C₈ column by using gradi ...
DOI:
10.1007/s12161-017-0956-5

18. Identification and quantification of seven sesquiterpene lactones in Inula britannica by HPLC-DAD-MS

Author:
Tianyi Wang; Sen Guo; Shanshan Zhang; Wenping Yue; Chi-Tang Ho; Naisheng Bai
Source:
Analytical methods 2019 v.11 no.13 pp. 1822-1833
ISSN:
1759-9679
Subject:
Inula britannica; acetonitrile; calibration; chemometrics; detection limit; high performance liquid chromatography; mass spectrometry; medicinal plants; quantitative analysis; sesquiterpenoid lactones; standard deviation; wavelengths; China
Abstract:
... Inula britannica is a traditional Chinese medicinal herb. To identify and evaluate the quality of the main sesquiterpene lactones in Inula britannica from China, a high-performance liquid chromatography-diode-array detection-mass spectrometry (HPLC-DAD-MS) method was developed and validated. The method was successfully applied for the simultaneous characterization and quantification of the seven m ...
DOI:
10.1039/c9ay00118b

19. UPLC Orbitrap HRMS Analysis of Panax quinquefolium L. for Authentication of Panax Genus with Chemometric Methods

Author:
Xin Huang; Yan Liu; Nan Zhang; Xiuli Sun; Hao Yue; Changbao Chen; Shuying Liu
Source:
Journal of chromatographic science 2018 v.56 no.1 pp. 25-35
ISSN:
1945-239X
Subject:
Panax ginseng; Panax notoginseng; Panax quinquefolius; acetonitrile; chemometrics; formic acid; ginsenosides; ionization; least squares; mass spectrometry; principal component analysis; roots; ultra-performance liquid chromatography
Abstract:
... Ginsenosides in Panax quinquefolium L. were determined using developed ultra-performance liquid chromatography coupled to high resolution mass spectrometry (UPLC-HRMS) method with electrospray ionization and orbitrap MS analyzer in negative ionization mode. Optimal UPLC separation was achieved using a mixture of acetonitrile and water with 0.1% formic acid as the mobile phase in linear gradient el ...
DOI:
10.1093/chromsci/bmx077

20. A stepwise approach for the detection of carminic acid in saffron with regard to religious food certification

Author:
Stella A. Ordoudi; Chrysoula Staikidou; Anastasia Kyriakoudi; Maria Z. Tsimidou
Source:
Food chemistry 2018 v.267 pp. 410-419
ISSN:
0308-8146
Subject:
Fourier transform infrared spectroscopy; acetonitrile; adulterated products; certification; chemometrics; colorimetry; grinding; halal foods; insects; natural dyes; saffron; screening; solvents; trade; ultraviolet-visible spectroscopy
Abstract:
... The stepwise approach takes advantage of simple, versatile, low-cost screening tools that can be applied to several posts of the saffron trade chain to specifically detect adulteration with carminic acid (CA). This natural dye is of insect origin and should not be present in Kosher and Halal foods such as saffron. For gross adulteration levels (>25.0%, w/w) reaction with diphenylamine-sulfuric aci ...
DOI:
10.1016/j.foodchem.2017.04.096

21. Chemometric evaluation of hydrophilic interaction liquid chromatography stationary phases: resolving complex mixtures of metabolites

Author:
Elena Ortiz-Villanueva; Meritxell Navarro-Reig; Joaquim Jaumot; Romà Tauler
Source:
Analytical methods 2017 v.9 no.5 pp. 774-785
ISSN:
1759-9679
Subject:
acetonitrile; amino acids; chemometrics; diodes; experimental design; hydrophilic interaction chromatography; ionic strength; least squares; metabolites; metabolomics; methanol; nucleosides; nucleotides; pH; sugars; zwitterions
Abstract:
... Different hydrophilic interaction liquid chromatography (HILIC) stationary phases have been evaluated using different chemometric methods with the aim of their application in metabolomics studies. Experimental factors, such as the type of HILIC stationary phase (i.e. amide, amine, zwitterionic and diol) and the mobile phase conditions (organic co-solvent, pH and ionic strength) were assessed using ...
DOI:
10.1039/c6ay02976k

22. Systematic characterization and quantification of Rubiaceae-type cyclopeptides in 20 Rubia species by ultra performance liquid chromatography tandem mass spectrometry combined with chemometrics

Author:
Xuejia Zhang; Qirui Bi; Xingdong Wu; Zhe Wang; Yuanyuan Miao; Ninghua Tan
Source:
Journal of chromatography 2018 v.1581-1582 pp. 43-54
ISSN:
0021-9673
Subject:
Rubia; acetonitrile; antineoplastic agents; bioactive properties; chemometrics; chemotaxonomy; detection limit; formic acid; monitoring; quantitative analysis; research and development; rhizomes; standard deviation; tandem mass spectrometry; ultra-performance liquid chromatography; China
Abstract:
... Rubiaceae-type cyclopeptides (RAs) are one of characteristic constituents isolated from Rubia species, which are candidates of innovative anti-tumor drugs due to their significant bioactivity. However, approaches on the systematic characterization and quantification of RAs are still not available because of low contents and complicated purification. In this study, an ultra performance liquid chrom ...
DOI:
10.1016/j.chroma.2018.10.049

23. Determination of aromatic amines in environmental water samples using solid-phase extraction modified with sodium dodecyl sulphate and micellar liquid chromatography

Author:
Mohammad Reza Hadjmohammadi; Samira Ebrahimi; S. Saman S. J. Nazari
Source:
International journal of environmental analytical chemistry 2016 v.96 no.5 pp. 445-459
ISSN:
1029-0397
Subject:
1-propanol; acetone; acetonitrile; aqueous solutions; aromatic amines; chemometrics; detection limit; experimental design; liquid chromatography; methanol; models; pH; river water; rivers; sodium dodecyl sulfate; solid phase extraction; solvents; washing
Abstract:
... Extraction and determination of seven aromatic amines in environmental water samples were performed with solid-phase extraction (SPE) and micellar liquid chromatography (MLC) using experimental design. Extraction of aromatic amines was carried out with a C ₁₈ cartridge modified with sodium dodecyl sulphate (SDS). The washing solution and elution solvent for extraction of aromatic amines were aqueo ...
DOI:
10.1080/03067319.2016.1150466

24. A Fast and Reliable UPLC-PAD Fingerprint Analysis of Chimonanthus salicifolius Combined with Chemometrics Methods

Author:
Xianrui Liang; Cui Zhao; Weike Su
Source:
Journal of chromatographic science 2016 v.54 no.7 pp. 1213-1219
ISSN:
1945-239X
Subject:
Chimonanthus; acetonitrile; chemometrics; cluster analysis; high performance liquid chromatography; particle size; phosphoric acid; principal component analysis; quality control; standard deviation; ultra-performance liquid chromatography
Abstract:
... A novel fingerprinting approach was developed by means of ultra-high-performance liquid chromatography with photodiode array detector (UPLC-PAD) for the quality control of Chimonanthus salicifolius (C. salicifolius). All UPLC analyses were carried out on a Waters Acquity BEH Phenyl column (2.1 × 50 mm, 1.7 μm particle size) at 48°C, with a gradient mobile phase composed of 0.1% aqueous phosphoric ...
DOI:
10.1093/chromsci/bmw053

25. Fingerprint Analysis of Desmodium Triquetrum L. Based on Ultra Performance Liquid Chromatography with Photodiode Array Detector Combined with Chemometrics Methods

Author:
Meiling Zhang; Cui Zhao; Xianrui Liang; Yin Ying; Bing Han; Bo Yang; Cheng Jiang
Source:
Journal of chromatographic science 2016 v.54 no.5 pp. 706-712
ISSN:
1945-239X
Subject:
Desmodium; acetonitrile; chemometrics; cluster analysis; formic acid; herbal medicines; particle size; principal component analysis; quality control; raw materials; ultra-performance liquid chromatography; China
Abstract:
... A fingerprinting approach was developed by means of ultra high-performance liquid chromatography with photodiode array detector for the quality control of Desmodium triquetrum L., an herbal medicine widely used for clinical purposes. Ten batches of raw material samples of D. triquetrum were collected from different regions of China. All UPLC analyses were carried out on a Waters ACQUITY UPLC BEH s ...
DOI:
10.1093/chromsci/bmv242
PubMed:
26791345
PubMed Central:
PMC4890440

26. Investigating the organic and conventional production type of olive oil with target and suspect screening by LC-QTOF-MS, a novel semi-quantification method using chemical similarity and advanced chemometrics

Author:
Natasa P. Kalogiouri; Reza Aalizadeh; Nikolaos S. Thomaidis
Source:
Analytical and bioanalytical chemistry 2017 v.409 no.23 pp. 5413-5426
ISSN:
1618-2642
Subject:
acetonitrile; caffeic acid; chemometrics; detection limit; extra-virgin olive oil; luteolin; mass spectrometry; methanol; models; response surface methodology; screening; solvents
Abstract:
... The discrimination of organic and conventional production has been a critical topic of public discussion and constitutes a scientific issue. It remains a challenge to establish a correlation between the agronomical practices and their effects on the composition of olive oils, especially the phenolic composition, since it defines their organoleptic and nutritional value. Thus, a liquid chromatograp ...
DOI:
10.1007/s00216-017-0395-6

27. Quality evaluation of moluodan concentrated pill using high‐performance liquid chromatography fingerprinting coupled with chemometrics

Author:
Lingyan Tao; Qing Zhang; Yongjiang Wu; Xuesong Liu
Source:
Journal of separation science 2016 v.39 no.24 pp. 4673-4680
ISSN:
1615-9306
Subject:
Oriental traditional medicine; acetonitrile; chemometrics; chlorogenic acid; diodes; gallic acid; high performance liquid chromatography; phosphates; principal component analysis; quantitative analysis; temperature; wavelengths
Abstract:
... In this study, a fast and effective high‐performance liquid chromatography method was developed to obtain a fingerprint chromatogram and quantitative analysis simultaneously of four indexes including gallic acid, chlorogenic acid, albiflorin and paeoniflorin of the traditional Chinese medicine Moluodan Concentrated Pill. The method was performed by using a Waters X‐bridge C₁₈ reversed phase column ...
DOI:
10.1002/jssc.201600895

28. Quantitative determination of aflatoxin B1 concentration in acetonitrile by chemometric methods using terahertz spectroscopy

Author:
Hongyi Ge; Yuying Jiang; Feiyu Lian; Yuan Zhang; Shanhong Xia
Source:
Food chemistry 2016 v.209 pp. 286-292
ISSN:
0308-8146
Subject:
absorption; acetonitrile; aflatoxin B1; carcinoma; chemometrics; corn; least squares; liver; models; quantitative analysis; spectroscopy; support vector machines
Abstract:
... Aflatoxins contaminate and colonize agricultural products, such as grain, and thereby potentially cause human liver carcinoma. Detection via conventional methods has proven to be time-consuming and complex. In this paper, the terahertz (THz) spectra of aflatoxin B1 in acetonitrile solutions with concentration ranges of 1–50μg/ml and 1–50μg/l are obtained and analyzed for the frequency range of 0.4 ...
DOI:
10.1016/j.foodchem.2016.04.070

29. The use of chemometrics to study multifunctional indole alkaloids from Psychotria nemorosa (Palicourea comb. nov.). Part I: Extraction and fractionation optimization based on metabolic profiling

Author:
Luiz C. Klein-Júnior; Johan Viaene; Juliana Salton; Mariana Koetz; André L. Gasper; Amélia T. Henriques; Yvan Vander Heyden
Source:
Journal of chromatography 2016 v.1463 pp. 60-70
ISSN:
0021-9673
Subject:
Palicourea; Psychotria; acetonitrile; chemometrics; chromatography; fractionation; indole alkaloids; leaves; metabolites; metabolome; metabolomics; methylene chloride; models; new combination; particle size; screening; solid phase extraction; solvents; temperature
Abstract:
... Extraction methods evaluation to access plants metabolome is usually performed visually, lacking a truthful method of data handling. In the present study the major aim was developing reliable time- and solvent-saving extraction and fractionation methods to access alkaloid profiling of Psychotria nemorosa leaves. Ultrasound assisted extraction was selected as extraction method. Determined from a Fr ...
DOI:
10.1016/j.chroma.2016.07.030

30. Combining Chemometric Models with Adsorption Isotherm Measurements to Study Omeprazole in RP-LC

Author:
Dennis Åsberg; Marek Leśko; Jörgen Samuelsson; Anders Karlsson; Krzysztof Kaczmarski; Torgny Fornstedt
Source:
Chromatographia 2016 v.79 no.19-20 pp. 1283-1291
ISSN:
0009-5893
Subject:
acetonitrile; adsorption; chemometrics; high performance liquid chromatography; methanol; models; pH; proton pump; sorption isotherms; thermodynamics
Abstract:
... The adsorption of the proton-pump inhibitor omeprazole was investigated using RP-LC with chemometric models combined with adsorption isotherm modelling to study the effect of pH and type of organic modifier (i.e., acetonitrile or methanol). The chemometric approach revealed that omeprazole was tailing with methanol and fronting with acetonitrile along with increased fronting at higher pH. The incr ...
DOI:
10.1007/s10337-016-3151-8
PubMed:
27738352
PubMed Central:
PMC5039227

31. Chemical profiling and quantification of monacolins and citrinin in red yeast rice commercial raw materials and dietary supplements using liquid chromatography-accurate QToF mass spectrometry: Chemometrics application

Author:
Bharathi Avula; Pieter A. Cohen; Yan-Hong Wang; Satyanarayanaraju Sagi; Wei Feng; Mei Wang; Jerry Zweigenbaum; Ma Shuangcheng; Ikhlas A. Khan
Source:
Journal of Pharmaceutical and Biomedical Analysis 2014 v.100 pp. 243-253
ISSN:
0731-7085
Subject:
Aspergillaceae; Monascus; acetonitrile; chemometrics; citrinin; fermentation; formic acid; lovastatin; mass spectrometry; monacolins; pigments; principal component analysis; quality control; quantitative analysis; raw materials; red yeast rice; rice; strains; yeasts
Abstract:
... Red yeast rice (RYR) is prepared by fermenting rice with various strains of the yeast Monascus spp of the Aspergillaceae family. Depending on the Monascus strains and the fermentation conditions, the products may contain monacolins, pigments and citrinin as secondary metabolites. Authentic and commercial RYR samples were analyzed using UHPLC-PDA-QToFMS for monacolins, pigments and citrinin. A sepa ...
Handle:
10113/62281
DOI:
10.1016/j.jpba.2014.07.039
CHORUS:
10.1016/j.jpba.2014.07.039

32. Chemometric assisted ultrasound leaching-solid phase extraction followed by dispersive-solidification liquid–liquid microextraction for determination of organophosphorus pesticides in soil samples

Author:
Kamyar Ahmadi; Yaser Abdollahzadeh; Mehdi Asadollahzadeh; Alireza Hemmati; Hamed Tavakoli; Rezvan Torkaman
Source:
Talanta 2015 v.137 pp. 167-173
ISSN:
0039-9140
Subject:
acetonitrile; centrifugation; chemometrics; detection limit; gas chromatography-mass spectrometry; liquid-phase microextraction; methanol; organophosphorus pesticides; response surface methodology; screening; soil sampling; solvents; statistical analysis
Abstract:
... Ultrasound leaching-solid phase extraction (USL-SPE) followed by dispersive-solidification liquid–liquid microextraction (DSLLME) was developed for preconcentration and determination of organophosphorus pesticides (OPPs) in soil samples prior gas chromatography–mass spectrometry analysis. At first, OPPs were ultrasonically leached from soil samples by using methanol. After centrifugation, the sepa ...
DOI:
10.1016/j.talanta.2015.01.031

33. Effects of berberine and pomegranate seed oil on plasma phospholipid metabolites associated with risks of type 2 diabetes mellitus by U-HPLC/Q-TOF-MS

Author:
Xia Wu; Yan Li; Qiu Wang; Weimin Li; Yifan Feng
Source:
Journal of Chromatography B 2015 v.1007 pp. 110-120
ISSN:
1570-0232
Subject:
acetonitrile; berberine; biomarkers; chemometrics; databases; drug therapy; drugs; formates; humans; isopropyl alcohol; mass spectrometry; metabolites; mice; noninsulin-dependent diabetes mellitus; phospholipids; pomegranates; regression analysis; risk; seed oils; ultra-performance liquid chromatography
Abstract:
... A rapid and reliable ultra-performance liquid chromatography coupled with electrospray ionization/quadrupole-time-of-flight mass spectrometry (U-HPLC/Q-TOF-MS) has been firstly used to analyze the changes of plasma phospholipids, in type 2 diabetes mellitus (T2DM) mice after administration of berberine and pomegranate seed oil (PSO). The separation of plasma phospholipids was carried out on an Acq ...
DOI:
10.1016/j.jchromb.2015.11.008

34. Evaluation of the lipophilicity of selected sunscreens—A chemometric analysis of thin‐layer chromatographic retention data

Author:
Anna W. Sobanska; Kamila Wójcicka; Elżbieta Brzezinska
Source:
Journal of separation science 2014 v.37 no.21 pp. 3074-3081
ISSN:
1615-9306
Subject:
acetone; acetonitrile; algorithms; bioinformatics; chemical structure; chemometrics; cluster analysis; dimethylformamide; dioxane; hydrophobicity; methanol; octanol; partition coefficients; preservatives; thin layer chromatography; vitamins
Abstract:
... The lipophilicities of 22 selected sunscreens, preservatives, and vitamins used in topical skin products were measured by thin‐layer chromatography. Lipophilicity was calculated in silico from the sunscreen molecular structures and compared to the experimental octanol/water partition coefficients found in the literature. The retention of the compounds was investigated on an RP‐18 stationary phase ...
DOI:
10.1002/jssc.201400535
PubMed:
25146246

35. Experimental Mixture Design as a Tool for the Synthesis of Antimicrobial Selective Molecularly Imprinted Monodisperse Microbeads

Author:
Benito-Peña Elena; Navarro-Villoslada Fernando; Carrasco Sergio; Jockusch Steffen; Ottaviani M. Francesca; Moreno-Bondi Maria C.
Source:
ACS Applied Materials & Interfaces 2015 v.7 no.20 pp. 10966-10976
ISSN:
1944-8252
Subject:
acetonitrile; adsorption; binding sites; chemometrics; electron paramagnetic resonance spectroscopy; enrofloxacin; ethylene glycol; fluoroquinolones; hydrophilicity; light scattering; microbeads; molecular imprinting; nitrogen; particle size; polymerization; polymers; scanning electron microscopy
Abstract:
... The effect of the cross-linker on the shape and size of molecular imprinted polymer (MIP) beads prepared by precipitation polymerization has been evaluated using a chemometric approach. Molecularly imprinted microspheres for the selective recognition of fluoroquinolone antimicrobials were prepared in a one-step precipitation polymerization procedure using enrofloxacin (ENR) as the template molecul ...
DOI:
10.1021/acsami.5b02238

36. Response Surface Methodology IV-Optimal design applied to the performance improvement of an RP-HPLC-UV method for the quantification of phenolic acids in Cecropia glaziovii products

Author:
André O. Beringhs; Milene Dalmina; Tânia B. Creczynski-Pasa; Diva Sonaglio
Source:
Revista Brasileira de Farmacognosia 2015 v.25 no.5 pp. 513-521
ISSN:
0102-695X
Subject:
Cecropia; acetonitrile; caffeic acid; chemometrics; chlorogenic acid; response surface methodology; reversed-phase high performance liquid chromatography
Abstract:
... Chlorogenic and caffeic acids are bioactive phenolic compounds present in Cecropia glaziovii Snethl., Urticaceae, products that have been used as analytical markers. This paper reports a chemometric study aimed at improving chromatographic performance for quantification of these markers by RP-HPLC. The organic to aqueous content ratio, the acid content of the mobile phase, and the elution method w ...
DOI:
10.1016/j.bjp.2015.05.007

37. Sensitive Quantitation of Polyamines in Plant Foods by Ultrasound-Assisted Benzoylation and Dispersive Liquid–Liquid Microextraction with the Aid of Experimental Designs

Author:
Edgar Pinto; Armindo Melo; Isabel M. P. L. V. O. Ferreira
Source:
Journal of agricultural and food chemistry 2014 v.62 no.19 pp. 4276-4284
ISSN:
0021-8561
Subject:
acetonitrile; cadaverine; carbon tetrachloride; chemometrics; derivatization; detection limit; experimental design; foods; liquid-phase microextraction; putrescine; solvents; spermidine; spermine; ultrasonic treatment
Abstract:
... A new method involving ultrasound-assisted benzoylation and dispersive liquid–liquid microextraction was optimized with the aid of chemometrics for the extraction, cleanup, and determination of polyamines in plant foods. Putrescine, cadaverine, spermidine, and spermine were derivatized with 3,5-dinitrobenzoyl chloride and extracted by dispersive liquid–liquid microextraction using acetonitrile ...
DOI:
10.1021/jf500959g

38. A statistical approach to determine fluxapyroxad and its three metabolites in soils, sediment and sludge based on a combination of chemometric tools and a modified quick, easy, cheap, effective, rugged and safe method

Author:
Shasha Li; Xingang Liu; Yulong Zhu; Fengshou Dong; Jun Xu; Minmin Li; Yongquan Zheng
Source:
Journal of chromatography 2014 v.1358 pp. 46-51
ISSN:
0021-9673
Subject:
acetic acid; acetonitrile; chemometrics; chromatography; metabolites; monitoring; protocols; rapid methods; screening; sediments; sludge; soil; tandem mass spectrometry
Abstract:
... An effective method for the quantification of fluxapyroxad and its three metabolites in soils, sediment and sludge was developed using ultrahigh performance chromatography coupled with tandem mass spectrometry (UHPLC–MS/MS). Both the extraction and clean-up steps of the QuEChERS procedure were optimised using a chemometric tool, which was expected to facilitate the rapid analysis with minimal proc ...
DOI:
10.1016/j.chroma.2014.06.088

39. Carbazole-based molecular tweezers as platforms for the discrimination of heavy metal ions

Author:
In-hwan Hwang; kyeong-Im Hong; Kyu-Sung Jeong; Woo-Dong Jang
Source:
RSC advances 2014 v.5 no.2 pp. 1097-1102
ISSN:
2046-2069
Subject:
absorption; acetonitrile; chemometrics; discriminant analysis; fluorescence; heavy metals; metal ions; principal component analysis; ultraviolet radiation
Abstract:
... Eight carbazole-based molecular tweezers (CMTs) were designed and synthesized for application in the discrimination of heavy metal ions. All CMT solutions in MeCN were transparent, but exhibited strong deep blue or sky blue fluorescence emission upon UV irradiation. The electronic absorptions of CMTs appeared mainly in the UV region. The CMTs exhibited different fluorescence response patterns upon ...
DOI:
10.1039/c4ra13221a

40. Chemical fingerprint and simultaneous determination of flavonoids in Flos Sophorae Immaturus by HPLC-DAD and HPLC-DAD-ESI-MS/MS combined with chemometrics analysis

Author:
Zhisheng Xie; Shingchung Lam; Junwei Wu; Depo Yang; Xinjun Xu
Source:
Analytical methods 2014 v.6 no.12 pp. 4328-4335
ISSN:
1759-9679
Subject:
acetic acid; acetonitrile; chemical species; chemometrics; cluster analysis; high performance liquid chromatography; principal component analysis; quality control; quantitative analysis; quercetin; regression analysis; rutin; wavelengths; China
Abstract:
... A simple and efficient HPLC method is developed for the fingerprint analysis of Flos Sophorae Immaturus and for the simultaneous determination of three flavonoids in Flos Sophorae Immaturus, namely rutin, narcissin and quercetin. The separation of analytes is conducted on a Dikma Diamonsil C₁₈ column (250 mm × 4.6 mm, 5 μm) at 35 °C; the wavelength of UV detector was set at 254 nm; the mobile phas ...
DOI:
10.1039/c4ay00289j

41. Hydrophilic interaction liquid chromatography columns classification by effect of solvation and chemometric methods

Author:
Sylwia Noga; Szymon Bocian; Bogusław Buszewski
Source:
Journal of chromatography 2013 v.1278 no. pp. 89-97
ISSN:
0021-9673
Subject:
acetonitrile; adsorbents; adsorption; bioactive properties; chemometrics; cluster analysis; hydrophilic interaction chromatography; hydrophilicity; hydrophobicity; pesticides; principal component analysis; proline; pyridoxine; solutes; solvents; sorption isotherms; tryptophan
Abstract:
... In the current work, a 14 different types of stationary phases with specific structural properties (eight commercially available stationary phases and six home-made) have been studied. We used the minor disturbance method to measure the excess adsorption isotherms of water onto surface of chemically bonded stationary phases from water–acetonitrile mixtures. The presence of polar and hydrophobic gr ...
DOI:
10.1016/j.chroma.2012.12.077

42. Simultaneous spectrophotometric and liquid chromatographic determination of dextromethorphan hydrobromide, phenylephrine hydrochloride, and carbinoxamine maleate in pharmaceutical preparations

Author:
Ismail Murat Palabiyik; Feyyaz Onur
Source:
Journal of analytical chemistry 2012 v.67 no.1 pp. 56-63
ISSN:
1061-9348
Subject:
absorbance; acetonitrile; chemometrics; drugs; liquid chromatography; maleates; phenylephrine; prediction; spectrophotometers; spectroscopy
Abstract:
... Simultaneous determination of dextromethorphan hydrobromide (DEX), phenylephrine hydrochloride (PHEN), and carbinoxamine maleate (CAR) in pharmaceutical preparations was performed by using liquid chromatograpy (LC) and spectrophotometry. In LC, the separation was achieved on a C18 column and the optimal mobile phase for satisfactory separation in a gradient elution program was found to be acetonit ...
DOI:
10.1134/S1061934812010066

43. Chemometrics assisted dispersive liquid–liquid microextraction for quantification of seven UV filters in urine samples by HPLC‐DAD

Author:
Maryam Vosough; Nahal Rahimdoost Mojdehi; Amir Salemi
Source:
Journal of separation science 2012 v.35 no.24 pp. 3575-3585
ISSN:
1615-9306
Subject:
acetonitrile; carbon tetrachloride; chemometrics; filters; microextraction; pH; salt concentration; sodium chloride; solvents; urine
Abstract:
... In the present study, dispersive liquid–liquid microextraction followed by high performance liquid chromatography‐diode array detection has been developed as simple, rapid, accurate, and efficient sample preparation method for simultaneous determination of seven organic UV filters in urine samples. The influence of the main effects as well as their interactions was studied through a 2⁽⁶–²⁾ fractio ...
DOI:
10.1002/jssc.201200564
PubMed:
23225721

44. Determination of N-methylcarbamate insecticides in water samples using dispersive liquid–liquid microextraction and HPLC with the aid of experimental design and desirability function

Author:
Saeid Khodadoust; Mohammadreza Hadjmohammadi
Source:
Analytica chimica acta 2011 v.699 no.1 pp. 113-119
ISSN:
0003-2670
Subject:
acetonitrile; carbaryl; carbofuran; centrifugation; chemometrics; chloroform; detection limit; experimental design; high performance liquid chromatography; insecticides; ionic strength; liquid-phase microextraction; pH; sodium chloride; solvents
Abstract:
... A rapid and simple method for the extraction and preconcentration of N-methylcarbamates (NMCs) (carbofuran, carbaryl and promecarb) in water samples using dispersive liquid–liquid microextraction (DLLME) using chemometrics was developed. Influence variables such as volume of extracting (CHCl₃) and dispersing solvents (ACN), pH and ionic strength, extraction time and centrifugation time and speed w ...
DOI:
10.1016/j.aca.2011.04.011

45. A novel ion-pairing chromatographic method for the simultaneous determination of both nicarbazin components in feed additives: Chemometric tools for improving the optimization and validation

Author:
María M. De Zan; Carla M. Teglia; Juan C. Robles; Héctor C. Goicoechea
Source:
Talanta 2011 v.85 no.1 pp. 142-150
ISSN:
0039-9140
Subject:
acetonitrile; chemometrics; coccidiosis; experimental design; feed additives; high performance liquid chromatography; nicarbazin; particle size; raw materials; response surface methodology; sodium acetate; temperature
Abstract:
... The development, optimization and validation of an ion-pairing high performance liquid chromatography method for the simultaneous determination of both nicarbazin (NIC) components: 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) in bulk materials and feed additives are described. An experimental design was used for the optimization of the chromatographic system. Four varia ...
DOI:
10.1016/j.talanta.2011.03.043

46. Optimizing size-exclusion chromatographic conditions using a composite objective function and chemometric tools: Application to natural organic matter profiling

Author:
Regina M.B.O. Duarte; Armando C. Duarte
Source:
Analytica chimica acta 2011 v.688 no.1 pp. 90-98
ISSN:
0003-2670
Subject:
acetonitrile; chemometrics; experimental design; fulvic acids; gel chromatography; linear models; molecular weight; pH; salt concentration; sodium chloride; solvents
Abstract:
... A novel strategy is suggested for developing a size-exclusion chromatography (SEC) method in order to assess the molecular size distribution of natural organic matter (NOM). This strategy is based on the use of a chromatographic response function (CRF) and a response surface based on a central composite experimental design. The CRF qualifies the resolution degree attained under different SEC condi ...
DOI:
10.1016/j.aca.2010.12.031