Keywords: LC-HRMS; QSRR; Suspect and non-target screening; Transformation products; Biocides;
مقالات ISI (ترجمه نشده)
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Keywords: Bmax; maximum binding capacity; CNV; choroidal neovascularization; DCT; dopachrome tautomerase; DHI; 5,6-dihydroxyindole; DHICA; 5,6-dihydroxyindole-2-carboxylic acid; DOPA; dihydroxyphenylalanine; HPLC; high performance liquid chromatography; IQ; 5,6-ind
Keywords: QSRR; Geometry optimization; Descriptor generation; Chiral descriptors; Feature selection; Retention prediction; Similarity; Non-Targeted Analysis; Chromatography;
Keywords: AMMS; accurate mass spectrometry; AQbD; analytical quality-by-design; ASME; American Society of Mechanical Engineers; ATP; analytical target profile; CQA; critical quality attributes; DoE; design of experiments; DQ; design qualification; DS; design space;
Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems
Keywords: QSRR; Prediction accuracy; Dual-filtering; Retention prediction; Similarity searching; HILIC mechanism;
Keywords: ACN; acetonitrile; ADMET; adsorption, distribution, metabolism, excretion and toxicity; DAD; diode array detector; GPCR; G protein-coupled receptor ligand; HCA; hierarchical cluster analyses; LR; linear regression; LOO; leave-one-out method; MeOH; methano
Prediction of retention in hydrophilic interaction liquid chromatography using solute molecular descriptors based on chemical structures
Keywords: HILIC method development; Retention prediction; QSRR; Optimized GA-PLS; HILIC mechanism;
Keywords: QSRR; RP HPLC; Dissociation; Hydrophobicity; Acidity
Keywords: Angiotensin II receptor antagonists; QSRR; Artificial neural networks; Gradient-elution; HPLC; Molecular descriptors
Keywords: Sequence-dependent separation; Ion-interaction reversed-phase liquid chromatography; Trinucleotides; Oligonucleotide sequence isomers; QSRR; Molecular dynamics;
Keywords: Chaotropic salt adsorption; Acetonitrile adsorption; Influence of pH; QSRR;
Keywords: Hydrophilic interaction liquid chromatography (HILIC); QSRR; Nucleosides; Pterins; Least absolute shrinkage and selection operator (LASSO); Stationary phases
Keywords: QSRR; Artificial neural networks; Candesartan cilexetil; Forced degradation studies; HPLC
Keywords: QSRR; Partial least squares (PLS); Genetic algorithm (GA); Molecular descriptors; RPLC; Retention time prediction;
Keywords: Gas chromatography; Thermodynamics; Retention time prediction; QSRR;
Keywords: Retention index; QSRR; Essential oils; Multiple linear regression; OECD principles;
Evaluation of antimicrobial activity and retention behavior of newly synthesized vanilidene derivatives of Meldrum's acids using QSRR approach
Keywords: Chromatography; Meldrum's acid; Retention factor; QSRR; SRD; HCA; PCA;
Gibbs energy additivity approaches to QSPR in modelling of isentropic compressibility of biodiesel
Keywords: Compressibility; Fatty acid methyl ester; Gibbs energy; QSRR;
A strategy to improve the identification reliability of the chemical constituents by high-resolution mass spectrometry-based isomer structure prediction combined with a quantitative structure retention relationship analysis: Phthalide compounds in Chuanxi
Keywords: EICs; extracted ion chromatograms; ESI; electrospray ionization; HRMS; high resolution mass spectrometry; HRMS-ISP; HRMS based isomer structure prediction; MLR; multiple linear regression; QSRR; quantitative structure retention relationship; RMS; root mea
An overview of experimental designs in HPLC method development and validation
Keywords: 2D-HPLC; two-dimensional HPLC; AEMC; anion-exchange membrane chromatography; ANOVA; analysis of variance; BBD; Box-Behnken design; CC; chaotropic chromatography; CCD; central composite Design; CEX-HPLC; cation exchange high performance liquid chromatograp
Quantitative structure-chromatographic retention correlations of quinoline derivatives
Keywords: QSRR; Quinoline; Porous graphitized carbon; Retention models;
Application of phenyl-based stationary phases for the study of retention and separation of oligonucleotides
Keywords: Oligonucleotides; Phenyl stationary phase; Retention mechanism; Interactions; QSRR;
The use of LC predicted retention times to extend metabolites identification with SWATH data acquisition
Keywords: Liquid chromatography; High resolution mass spectrometry; SWATH; LC retention time prediction; QSRR; Metabolomics;
Towards a chromatographic similarity index to establish localised quantitative structure-retention relationships for retention prediction. II Use of Tanimoto similarity index in ion chromatography
Keywords: QSRR; Ion chromatography; Tanimoto similarity; Partial least squares (PLS); Genetic algorithm (GA); Linear solvent strength (LSS) model;
Towards a chromatographic similarity index to establish localised Quantitative Structure-Retention Relationships for retention prediction. III Combination of Tanimoto similarity index, logP, and retention factor ratio to identify optimal analyte training
Keywords: QSRR; Ion chromatography; Retention factor ratio; Tanimoto similarity; LogP;
Liquid chromatography coupled to quadrupole-time of flight tandem mass spectrometry based quantitative structure–retention relationships of amino acid analogues derivatized via n-propyl chloroformate mediated reaction
Keywords: QSRR; Amino acid; Chloroformate derivatization; TOF mass spectrometry; PLS; Roy's validation metrics
Quantitative structure–retention relationships applied to liquid chromatography gradient elution method for the determination of carbonyl-2,4-dinitrophenylhydrazone compounds
Keywords: QSRR; PLS; ANN; HPLC-UV gradient elution; Carbonyl-DNPH compounds; Automotive emissions
Qualitative structure residue relationship analysis in the determination of the maximum residue limit of veterinary drugs
Keywords: In silico; QSRR; MRL; Muscle tissue; Solubility; Residues
Influence of variation in mobile phase pH and solute pKa with the change of organic modifier fraction on QSRRs of hydrophobicity and RP-HPLC retention of weakly acidic compounds
Keywords: Kow; n-Octanol/water partition coefficient; QSRR; Quantitative structure-retention relationship; k; Retention factor; RP-HPLC; Reversed-phase high performance liquid chromatography; Ka; Dissociation constant; Kowâ³; Apparent n-octanol/water partition c
QSRR models for potential local anaesthetic drugs using high performance liquid chromatography
Keywords: QSRR; Local anaesthetics; HPLC retention factor; ANN
Quantitative structure-retention relationships of azole antifungal agents in reversed-phase high performance liquid chromatography
Keywords: QSRR; Artificial neural networks; Antifungal agents; Azoles; HPLC;
QSRR modeling for diverse drugs using different feature selection methods coupled with linear and nonlinear regressions
Keywords: QSRR; Chromatographic retention; ACO; MLR; SVM; Relief method
Comparison of theoretical and experimental models for characterizing solvent properties using reversed phase liquid chromatography
Keywords: Global LSER; PLSR; QSRR; RPLC; Atrazine
Thermodynamic vs. extrathermodynamic modeling of chromatographic retention
Keywords: Extrathermodynamics; LFER; Liquid Chromatography; Molecular descriptors; Phase equilibrium; QSRR; Retention modeling; Reversed-phase HPLC; Solvophobic theory; Thermodynamics
Lipophilicity study of some non-steroidal anti-inflammatory agents and cephalosporin antibiotics: A review
Keywords: 13C NMR; carbon nuclear magnetic resonance; 1H NMR; proton nuclear magnetic resonance; ADME; absorption distribution metabolism elimination; AID; adjuvant induced disease; AUC; plasma-time curve; BBB; blood-brain barrier; BMC; biopartitioning micellar
QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)
Keywords: Polychlorinated diphenyl ethers; Molecular electrostatic potential; QSRR; QSPR; QSAR
Comparison of physicochemical and gas chromatographic polarity measures for simple organic compounds
Keywords: Polarity measures; Physicochemical constants; Gas chromatography; HPLC; QSRR; Retention indices; Principal component analysis; Ranking; Chemometrics
Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human α1-acid glycoprotein
Keywords: ANN analysis; QSRR; α1-Acid glycoprotein (AGP) column; Molecular descriptors;
The molecular descriptor log SumAA and its alternatives in QSRR models to predict the retention of peptides
Keywords: HPLC retention; Peptides; Molecular descriptors; QSRR; log SumAA; Proteomics
Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector machine
Keywords: Chemometrics; QSRR; Genetic algorithms; Support vector machine; Essential oils;
Quantitative structure–retention relationship modelling of esters on stationary phases of different polarity
Keywords: Chromatographic retention indices; QSRR; Topological indices; Semi-empirical electrotopological index; Saturated esters
Quantitative structure-retention relationship studies for taxanes including epimers and isomeric metabolites in ultra fast liquid chromatography
Keywords: QSRR; Taxanes; Isomers identification; Ultra fast liquid chromatography; Monte Carlo variable selection; Artificial neural network
Comparative multiple quantitative structure–retention relationships modeling of gas chromatographic retention time of essential oils using multiple linear regression, principal component regression, and partial least squares techniques
Keywords: QSRR; Retention time; Essential oils; E-state index; TSAR
Quantitative structure enantioselective retention relationship for high-performance liquid chromatography chiral separation of 1-phenylethanol derivatives
Keywords: QSRR; QSERR; DFT; Chiral chromatography; Ethylbenzene dehydrogenase; Genetic algorithm;
Prediction of retention indices for identification of fatty acid methyl esters
Keywords: Prediction of retention index; Fatty acid methyl-esters; QSRR; Variable selection; MLR; PLS; Pair-correlation method; Lasso method; Forward selection
Prediction of retention for sulfonamides in supercritical fluid chromatography
Keywords: Supercritical fluid chromatography; Polycratic study; QSRR; Sulfonamides;
Prediction of retention times for a large set of pesticides or toxicants based on support vector machine and the heuristic method
Keywords: Pesticides or toxicants; QSRR; Retention times; Molecular descriptors; SVM
Quantitative structure–(chromatographic) retention relationships
Keywords: QSRR; QRAR; QSERR; Gas chromatography; Column liquid chromatography; Planar chromatography; Micellar liquid chromatography; Affinity chromatography; Chemometrics; Modeling
Quantitative structure-retention relationship study of the gas chromatographic retention indices of saturated esters on different stationary phases using novel topological indices
Keywords: Gas chromatographic retention indices; Lu index; DAI indices; Esters; QSRR
Quantitative structure and retention relationships for gas chromatographic data: Application to alkyl pyridines on apolar and polar phases
Keywords: Valence molecular connectivity indices; Kovats retention index; Partial molar thermodynamic properties; Gas chromatography; QSRR; Alkyl pyridines