Chemometrics in Hungary (the last 10 years)

From among ca. 280 references, 124 have been selected carefully to represent the activity of the Hungarian chemometric community. The review's buildup starts with scientific significance, continues with historical perspective and scientific schools, and ends with enumeration of various applications (softwares).

[1]  T. Turányi,et al.  KINAL - a program package for kinetic analysis of reaction mechanisms , 1990, Comput. Chem..

[2]  S. Kemény,et al.  Mg-Al 3:1 hydrotalcite catalyst in the synthesis of cyclopropane carboxylic acid derivatives , 2000 .

[3]  A. Cavazzini,et al.  Stochastic−Dispersive Theory of Chromatography , 1999 .

[4]  Tibor Braun,et al.  Publication Speed in Analytical Chemistry Journals , 2001, J. Chem. Inf. Comput. Sci..

[5]  F. Leermakers,et al.  Multistate self-consistent field theory for the calculation of the interface of two immiscible electrolyte solutions. , 1996 .

[6]  Tamás Turányi,et al.  Parameterization of Reaction Mechanisms Using Orthonormal Polynomials , 1994, Comput. Chem..

[7]  E. Forgács,et al.  Inclusion of the standard deviation of data in spectral mapping. A case study , 1999 .

[8]  Maria Chiara Pietrogrande,et al.  HRGC separation performance evaluation by a simplified fourier analysis approach , 1996 .

[9]  T. Pap,et al.  Fitting equations to spectroscopic signals , 1992 .

[10]  Károly Héberger,et al.  Correlation between retention indices and quantum-chemical descriptors of ketones and aldehydes on stationary phases of different polarity , 2001 .

[11]  Tibor Braun,et al.  A Revisited Auditing of the Analytical Abstracts Database , 2000, J. Chem. Inf. Comput. Sci..

[12]  István Lukovits,et al.  Wiener indices and partition coefficients of unsaturated hydrocarbons , 1990 .

[13]  L. Molnár,et al.  A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors. , 2004, Bioorganic & medicinal chemistry letters.

[14]  L. Zimányi,et al.  Dissecting the photocycle of the bacteriorhodopsin E204Q mutant from kinetic multichannel difference spectra. Extension of the method of singular value decomposition with self-modeling to five components. , 2001, Journal of the American Chemical Society.

[15]  G. Keserü.  Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods. , 2003, Bioorganic & medicinal chemistry letters.

[16]  F. Leermakers,et al.  Calculation of Concentration and Electrostatic Potential Profiles at Liquid-Membrane/Water and Liquid/Liquid Interfaces , 1998 .

[17]  Károly Héberger,et al.  Partial least squares modeling of retention data of oxo compounds in gas chromatography , 2000 .

[18]  Z. Pápai,et al.  Analysis of peak asymmetry in chromatography. , 2002, Journal of chromatography. A.

[19]  K. Héberger.  Linear free energy relationships in radical reactions. II. hydrogen abstraction from substituted toluenes by Tert‐Butyl, Tert‐Butoxyl and Tert‐Butylperoxyl radicals , 1994 .

[20]  Francesco Dondi,et al.  Fourier analysis of multicomponent chromatograms. Recognition of retention patterns , 1992 .

[21]  E. Forgács,et al.  PCA, FOLLOWED BY TWO-DIMENSIONAL NONLINEAR MAPPING AND CLUSTER ANALYSIS, VERSUS MULTILINEAR REGRESSION IN QSRR , 2002 .

[22]  Károly Héberger,et al.  Conditional Fisher's exact test as a selection criterion for pair-correlation method. Type I and Type II errors , 2001 .

[23]  A. Heberger,et al.  Assessment of Nucleophilicity and Electrophilicity of Radicals, and of Polar and Enthalpy Effects on Radical Addition Reactions1 , 1998 .

[24]  Z. Pápai,et al.  Application of a new mathematical function for describing chromatographic peaks. , 2001, Journal of chromatography. A.

[25]  K. Héberger,et al.  Quantitative structure–retention relationships: VI. Thermodynamics of Kováts retention index–boiling point correlations for alkylbenzenes in gas chromatography , 1999 .

[26]  F Darvas,et al.  Application of the sequential simplex method in designing drug analogs. , 1974, Journal of medicinal chemistry.

[27]  Attila Felinger,et al.  Improvement of the signal-to-noise ratio of chromatographic peaks by Fourier transform , 1991 .

[28]  Maria Chiara Pietrogrande,et al.  Decoding complex multicomponent chromatograms by fourier analysis , 1997 .

[29]  György M Keseru,et al.  A neural network based virtual screening of cytochrome P450 3A4 inhibitors. , 2002, Bioorganic & medicinal chemistry letters.

[30]  O. Banhidi,et al.  Software Package and Some Experiences Obtained by Its Use in Statistical Evaluation of the Results of ICP Spectrometry , 1995 .

[31]  András Deák,et al.  Performance of the ridge regression method as applied to complex linear and nonlinear models , 2003 .

[32]  K Héberger,et al.  Prediction of ozone concentration in ambient air using multivariate methods. , 2004, Chemosphere.

[33]  Attila Felinger,et al.  Deconvolution of Overlapping Skewed Peaks , 1994 .

[34]  K Héberger,et al.  Variable selection using pair-correlation method. Environmental applications , 2002, SAR and QSAR in environmental research.

[35]  Use of mathematical-statistical methods in spectrochemical quality control , 1992 .

[36]  Maria Chiara Pietrogrande,et al.  Statistical study of peak overlapping in multicomponent chromatograms: importance of the retention pattern , 1995 .

[37]  Tibor Braun,et al.  The Publication Speed of Information in Bibliographic Chemical Databases , 2001, J. Chem. Inf. Comput. Sci..

[38]  W. Wegscheider,et al.  A similarity measure for chemical data: Applications to cluster analysis , 1990 .

[39]  Z. Révay,et al.  Evaluation of nuclear spectra of low intensities , 1996 .

[40]  K. Héberger,et al.  Benzene, toluene, ethyl benzene and xylenes in ambient air and Pinus sylvestris L. needles: A comparative study between Belgium, Hungary and Latvia , 2001 .

[41]  K. Héberger.  Empirical correlations between gas-chromatographic retention data and physical or topological properties of solute molecules , 1989 .

[42]  Z. Révay,et al.  A new gamma spectral analysis algorithm for the determination , 2002 .

[43]  Károly Héberger,et al.  Comparative analysis of different plant oils by high-performance liquid chromatography-atmospheric pressure chemical ionization mass spectrometry. , 2002, Journal of chromatography. A.

[44]  F. Darvas,et al.  Predicting metabolic pathways by logic programming , 1988 .

[45]  Károly Héberger,et al.  Principal component and linear discriminant analyses of free amino acids and biogenic amines in hungarian wines. , 2003, Journal of agricultural and food chemistry.

[46]  The matched potential method, a generic approach to characterize the differential selectivity of chemical sensors , 1997 .

[47]  K. Héberger,et al.  Principal component analysis of polarity and interaction parameters in inverse gas chromatography. , 2001, Journal of chromatographic science.

[48]  A Felinger,et al.  Decoding complex multicomponent chromatograms. , 2001, Analytical chemistry.

[49]  F. Leermakers,et al.  The effect of amphiphilic salts on the interface of two immiscible liquids , 1995 .

[50]  Tamás Turányi,et al.  Similarity of Sensitivity Functions of Reaction Kinetic Models , 2003 .

[51]  K Héberger,et al.  Differentiation of vegetable oils by mass spectrometry combined with statistical analysis. , 2002, Rapid communications in mass spectrometry : RCM.

[52]  K. Héberger,et al.  Influence of extraction parameters and medium on efficiency of solid-phase microextraction sampling in analysis of aliphatic aldehydes , 1999 .

[53]  K. Héberger,et al.  Discrimination between linear and non-linear models describing retention data of alkylbenzenes in gas-chromatography , 1990 .

[54]  G. Bisztray,et al.  Distinguishing melon genotypes using NIR spectroscopy , 2004 .

[55]  Tamás Turányi,et al.  Determination of adsorption and desorption parameters from ignition temperature measurements in catalytic combustion systems , 2003 .

[56]  Tamás Turányi,et al.  Principal component analysis for reducing the Edelson-Field-Noyes model of the Belousov-Zhabotinskii reaction , 1986 .

[57]  P Mátyus,et al.  Application of neural networks in structure–activity relationships , 1999, Medicinal research reviews.

[58]  R. Rajkó.  Treatment of Model Error in Calibration by Robust and Fuzzy Procedures , 1994 .

[59]  G. Barkó,et al.  Application of an artificial neural network (ANN) and piezoelectric chemical sensor array for identification of volatile organic compounds. , 1997, Talanta.

[60]  J. Abonyi,et al.  Application of fuzzy clustering and piezoelectric chemical sensor array for investigation on organic compounds , 1999 .

[61]  L. Zimányi.  Kinetic multichannel spectroscopy of biological molecules: decomposition of the spectral matrix. , 2002, Biopolymers.

[62]  Ferenc Darvas,et al.  In Silico and Ex silico ADME approaches for drug discovery. , 2002, Current topics in medicinal chemistry.

[63]  P. Jedlovszky,et al.  New insight into the orientational order of water molecules at the water/1,2-dichloroethane interface: A Monte Carlo simulation study , 2002 .

[64]  I. Lukovits.  The Detour Index , 1996 .

[65]  G M Keserû,et al.  A neural network based virtual high throughput screening test for the prediction of CNS activity. , 2000, Combinatorial chemistry & high throughput screening.

[66]  András P Borosy,et al.  Quantitative composition–property modelling of rubber mixtures by utilising artificial neural networks , 1999 .

[67]  György M. Keserü,et al.  METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening , 2002, J. Chem. Inf. Comput. Sci..

[68]  K. Héberger,et al.  Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography , 1999 .

[69]  M. Görgényi,et al.  Correlation of retention indices with van der Waals’ volumes and surface areas: Alkanes and azo compounds , 1995 .

[70]  M. Abraham,et al.  Relationships between the chromatographic hydrophobicity indices and solute descriptors obtained by using several reversed-phase, diol, nitrile, cyclodextrin and immobilised artificial membrane-bonded high-performance liquid chromatography columns , 1998 .

[71]  J. Fekete,et al.  A new approach for development of rugged sample preparation of metabolites of albendazole in cow milk , 1999 .

[72]  F. Leermakers,et al.  Mathematical modelling of the interface of two immiscible electrolyte solutions , 1994 .

[73]  Z. Pápai,et al.  Determination of chromatographic peak parameters by non-linear curve fitting using statistical moments. , 2002, The Analyst.

[74]  Ferenc Darvas,et al.  Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries , 2000, J. Chem. Inf. Comput. Sci..

[75]  A method to decrease detection limits and decision thresholds in gamma spectrometry , 2001 .

[76]  K. Héberger.  Evaluation of polarity indicators and stationary phases by principal component analysis in gas–liquid chromatography , 1999 .

[77]  K. Héberger,et al.  Generalization of pair correlation method (PCM) for non‐parametric variable selection , 2002 .

[78]  Sándor Kemény,et al.  Obtaining quantitative information on the fluctuation of the active ingredient content in drugs - What would the customer find , 2001 .

[79]  István Lukovits,et al.  On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures , 1995, J. Chem. Inf. Comput. Sci..

[80]  F. Leermakers,et al.  Computer modeling of the membrane-solution interface of liquid membrane ion-selective electrodes. , 1995 .

[81]  Attila Felinger.  Superposition of chromatographic retention patterns , 1995 .

[82]  K. Héberger,et al.  Comparison of chemometric methods for prediction of rate constants and activation energies of radical addition reactions , 1999 .

[83]  K. Héberger,et al.  Principal component analysis of data on the catalytic oxidation of toluene , 1994 .

[84]  F Darvas,et al.  Prediction of distribution coefficient from structure. 1. Estimation method. , 1997, Journal of pharmaceutical sciences.

[85]  Károly Héberger,et al.  Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules , 2003, J. Chem. Inf. Comput. Sci..

[86]  R. Rajkó,et al.  Designed Experiments for Reducing Antinutritive Agents in Soybean by Microwave Energy , 1997 .

[87]  P. Mátyus,et al.  Application of nonlinear and local modeling methods for 3D QSAR study of class I antiarrhythmics , 2000 .

[88]  K. Héberger,et al.  Prediction of Tumoricidal Activity and Accumulation of Photosensitizers in Photodynamic Therapy Using Multiple Linear Regression and Artificial Neural Networks¶ , 2002, Photochemistry and photobiology.

[89]  Károly Héberger,et al.  MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms , 2002, J. Chem. Inf. Comput. Sci..

[90]  A. Felinger,et al.  Curve fitting to asymmetrical chromatograms by the extended Kalman filter in frequency domain. , 1994, Talanta.

[91]  K. Héberger,et al.  Separation of polar and enthalpic effects on radical addition reactions using principal component analysis , 1995 .

[92]  K. Héberger,et al.  Principal component analysis of measured quantities during degradation of hydroperoxides in oxidized vegetable oils , 1999, Lipids.

[93]  G. Barkó,et al.  Application of principal component analysis for the characterisation of a piezoelectric sensors array , 1998 .

[94]  István Lukovits,et al.  Nanotubes: Number of Kekulé Structures and Aromaticity , 2003, J. Chem. Inf. Comput. Sci..

[95]  E. Forgács,et al.  Use of spectral mapping technique for the comparison of polymer-coated HPLC supports , 2000 .

[96]  K. Héberger,et al.  Principal component analysis of biogenic amines and polyphenols in Hungarian wines. , 2002, Journal of agricultural and food chemistry.

[97]  M. Görgényi,et al.  Structure-retention relationships in the gas chromatography of N,N-dialkylhydrazones , 1996 .

[98]  L. Meray,et al.  Detection Limit and Decision Thresholds in Spectrometry , 2001 .

[99]  J. Friedman,et al.  A Statistical View of Some Chemometrics Regression Tools , 1993 .

[100]  J. Fekete,et al.  Determination of two metabolites of albendazole, albendazole-sulfoxide and albendazole-sulfone in cow's milk using an HPLC method —A systematic approach to optimise extraction conditions , 1998 .

[101]  Peter P. Valko,et al.  Principal component analysis of kinetic models , 1985 .

[102]  A. Lengyel,et al.  Improvement of Reliability of Experimental Information in Spectrochemical Analysis with the Aid of Special Software , 1997 .

[103]  L. Méray,et al.  Deconvolution of nuclear spectra of low counts , 1994 .