Curriculum Vitae Name: Károly (Charles) Hé · PDF fileCentral Research Institute for Chemistry of the ... research associate, senior research associate and finally scientific

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Curriculum Vitae

Károly Héberger

Name: Károly (Charles) Héberger

Date of birth: 16 Aug. 1953

Universities: Sept. 1972 - June 1977

Technical University of Budapest

Faculty of Chemical Engineering

Section of Organic and Synthetic Chemistry

Pharmaceutical Branch

Diploma Work was made in the Polytechnic University of Tallinn

(Estonia) 1977

topic: Characterization of Systematic Errors During Measuring and

Evaluation of Vapor-Liquid Equilibrium Data by Mathematical

Statistical Methods

Working Places:

Central Research Institute for Chemistry of the Hungarian Academy of

Sciences, Budapest, Hungary. Supervisor: Prof. Dr. D. Gál, from the 1st of

Sept. 1977. (Ph.D. student, research associate, senior research associate and

finally scientific advisor) Since the reorganization of the Institute, its name

has been changed into Chemical Research Center, Hungarian Academy of

Sciences and finally Research Centre for Natural Sciences, Hungarian

Academy of Sciences.

Max-Planck-Institut für Strömungsforschung, Göttingen, Germany.

Supervisor: Prof. Dr. H. Gg. Wagner, between Jan. 1987 - Aug. 1989. (Post.

doc.)

Physikalisch-Chemisches Institut der Universität Zürich, Zürich,

Switzerland. Supervisor: Prof. Dr. H. Fischer, between Apr. 1990 - Aug.

1992. (~Assistant professor) and between Sept. 1997 - Jan. 1998 (Private

docent).

European Commission, Joint Research Centre, Institute for Health and

Consumer Protection, Physical and Chemical Exposure Unit, BEVABS,

Ispra (VA), Italy, between July 01, 2004 – June 30, 2005 (visiting scientist).

European Commission, Joint Research Centre, Institute for Health and

Consumer Protection, Physical and Chemical Exposure Unit, BEVABS,

Ispra (VA), Italy, between Sept. 16, 2005 – Sept. 15, 2006 (contract agent).

Degrees:

Ph.D., May 1981, ”suma cum laude”

Topic: Thermal Decomposition of α-Phenyl-ethyl Hydroperoxide

Candidate of Chemical Science, June 1990

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Topic: Reactions of Methylene Radical with Benzenes and Alkylbenzenes

Doctor of the Hungarian Academy of Sciences (Feb. 2000)

Topic: Empirical Correlation Equations in the Physical Organic Chemistry

(Chemometric Approach)

Titular Professor (Budapest University of Technology and Economics, June

28 / 2011).

Knowledge of languages: German (high degree), English, Russian (medium

degree)

Paper-reviews for:

Acta Alimentaria (5), Acta Silvatica et Lignaria Hungarica (1), Acta Chimica

Slovenica (1), Analytica Chimica Acta (51), Analytical Chemistry (4),

Analytical & Bioanalytical Chemistry (20), Analytical Letters (6), Analytical

Methods (13), Annals of Medicine (1), Arabian Journal of Chemistry (1),

Beverages (1), Biomedical Chromatography (2), Bioorganic Chemistry (1),

Bioorganic & Medicinal Chemistry (3), Biotechnology Progress (2), Bulletin of

the Chemical Society of Ethiopia (2), Chemical Industry and Chemical

Engineering Quarterly (3), Chemical Papers (2), Chemical Reviews (1),

Chemistry Central Journal (6), Chemistry Central Journal - Heritage Science

(3), Chemometrics and Intelligent Laboratory Systems (51), Chemosphere (4),

Chromatographia (29), Chromatography Research International (2), Concepts

in Magnetic Resonance Part A (1), Croatica Chemica Acta (11), Current

Computer Aided Drug Design (3), Ecotoxicology and Environmental Safety

(1), Environmental Engineering and Management Journal (2), Food Analytical

methods (4), Food Chemistry (57), Food Control (1), Food Science and

Technology International (2), Fresenius Environmental Bulletin (2), Fuel (2),

Geophysics Research Letters (2), Heritage Science (4), International Journal of

Analytical Chemistry (1), Industrial Crops and Products (1), International

Journal of Chemical Kinetics (2), International Journal of Environmental

Analytical Chemistry (1), International Journal of Industrial Chemistry (1),

International Journal of Molecular Sciences (2), International Journal of

Quantitative Structure-Property Relationships (1), Internet Electronic Journal of

Molecular Design and Internet Electronic Journal of Theoretical Chemistry (1),

Journal of Agricultural and Food Chemistry (21), Journal of Alloys and

Compounds (1), Journal of Analytical Methods in Chemistry (former Journal of

Automated Methods and Management in Chemistry) (4), Journal of Applied

Statistics (1), Journal of Chemical Information and (Computer Sciences)

Modeling (5), Journal of Chemical and Engineering Data (2), Journal of

Cheminformatics (4), Journal of Chemometrics (39), Journal of

Chromatographic Science (44), Journal of Chromatography A (145), Journal of

Chromatography B (20), Journal of Colloid and Interface Science (2), Journal

of Computer-Aided Molecular Design (1), Journal of Ecology and the Natural

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Environment (1), Journal of Food Science (5), Journal of Hazardous Materials

(1), Journal of Inclusion Phenomena (1), Journal of the Iranian Chemical

Society (4), Journal of Molecular Structure (20), Journal of Pharmaceutical and

Biomedical Analysis (10), Journal of Pharmacy and Pharmacology (1), Journal

of Physical Organic Chemistry (5), Journal of Planar Chromatography –

Modern TLC (2), Journal of Separation Science (17), Journal of the Iranian

Chemical Society (1), Kuwait Journal of Science and Engineering (1), Letters

in Drug Design & Discovery(online) (3), LWT - Food Science and Technology

(2), Magyar Kémiai Folyóirat (1), MATCH - Communications in Mathematical

and in Computer Chemistry (3), Materials Science and Engineering B (2),

Measurement (3), Medicinal Chemistry (1), Microchemical Journal (1), Mini

Reviews in Medicinal Chemistry (1), ACH Models in Chemistry (4), Molecular

Biosystems (1), Molecular Diversity (7), Molecular Informatics (2), Molecules

(5), Nitric Oxide (1), Nutrition and Dietary Supplements (1), QSAR and

Combinatorial Sciences (7), Pattern Recognition Letters (1), Polymer Bulletin

(4), Química Nova (1), Reaction Kinetics and Catalysis Letters (1), Reaction

Kinetics, Mechanism and Catalysis (6), RSC Advances (21), SAR and QSAR in

Environmental Sciences (5), Scientific Reports (1), Scientometrics (2), Sensors

& Actuators B: Chemical (10), Separation Science and Technology (1),

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2),

Statistics and Operation Research Transactions (1), Structural Chemistry (1),

Talanta (20), Trends in Analytical Chemistry (5), Water Science and

Technology (4).

Review of project proposals for the International Science Foundation

(Washington, DC), Hungarian Scientific Foundation (OTKA, Hungary)

Ministry of Education and Science of the Republic of Serbia (New 4-year

project cycle in basic research, applied research and priority research fields,

Serbia); Fundacja na rzecz Nauki Polskiej (FNP) Poland, Research Grants

Council Hong Kong, China;

Editorial Board member: Acta Chromatographica (till 2007); Journal of

Chemometrics (since 2011); Journal of Analytical Methods in Chemistry

(earlier Journal of Automated Methods and Management in Chemistry, since

2011); Journal of Metabolomics (since 2014); International Journal of

Quantitative Structure-Property Relationships (since 2015); Beverages (since

2016); Chemical Processes and Materials (since 2016).

Guest editor: Chemometrics and Intell. Lab. Syst. Vol. 67 issue 1 and Vol. 72

issue 2 (ACE CC 2003), Journal of Chemometrics Vol. 22 issue 3-4

(Conferentia Chemometrica 2007), Journal of Chemometrics Vol. 23 issue 4

(4th

International Symposium on Computer Applications and Chemometrics in

Analytical Chemistry), Journal of Chemometrics Vol. 24 issue 3-4 (Conferentia

Chemometrica 2009), Journal of Chemometrics Vol. 25 issue 5 (5th

4

International Symposium on Computer Applications and Chemometrics in

Analytical Chemistry), Journal of Chemometrics Vol. 26, issue 3-4

(Conferentia Chemometrica 2011), Analytica Chimica Acta (CAC 2012 special

issue, partly), Journal of Chemometrics Vol. 28 issue 4, Journal of

Chemometrics Vol. 30 (issue 4).

Prizes: “Prize for Excellent Work” Hungarian Chemical Society, May 09,

2003.

“High Standard Prize” Hungarian Chemical Society, three times: May

14, 2004, May 18, 2011 and May 23, 2013

“Excellent poster award” 2/67; Scientific days of the MTA TTK, 2012.

Other experiences:

Teaching: 5 semesters (terms) at Physikalisch-Chemisches Institut der

Universität Zürich, Zürich, Switzerland (Physical Chemistry Laboratory

Training Course); Multivariate Data Analysis Methods (Chemometrics) 1

and 2, since 2001.

Organization of Conferences:

2nd International Specialist Meeting of the Combustion Institute on

Oxidation (secretary of program subcommittee, editor of abstract book)

1982, Budapest

Kemometria’94, ’95, and ‘98 (member of the scientific committee),

Zamárdi, Veszprém and Lillafüred, (Association of Hungarian Chemists)

Hungary,

CC’97 Conferentia Chemometrica, 1997 Budapest (member of the scientific

committee, editor of abstract book), Kemometria’99 (Szeged),

Kemometria’01 (Pécs), Kemometria’02 (Tata), ACE&CC 2003 (Budapest,

chair) CC 2005 (Hajdúszoboszló, chair), CC 2007 (Budapest, chair)

CC 2009 (Siófok, Chair), CC 2011 (Sümeg, chair), CAC 2012 ((Budapest,

chair), CC 2013 (Sopron, chair), CC 2015 (Budapest, chair), etc.

Leading of projects:

“Searching quantitative - chromatographic retention relationships”

Research Period: 1990-1994, Hungarian Science Foundation: OTKA No:

1782

“Application, testing and development of chemometric methods in

quantitative structure - activity and in quantitative structure – retention

relationships”, Research Period: 1995 –1997, prolonged till November 30,

1998, Hungarian Science Foundation: OTKA No: T016231

“Elaboration and further development of new variable selection methods for

environmental sciences” Research Period: 1999–2000, Academic Research

Projects: AKP No: 98-51 2,4.

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“Testing and development of new chemometric methods”. Research Period:

1999 –2001, Hungarian Science Foundation: OTKA No: T029748

“Searching Quantitative Structure Activity Relationships with application

of new chemometric methods” Hungarian Science Foundation: OTKA No:

T037684 (2002-2005)

“Re-evaluation of fingerprints (drug design, chromatographic, foodomics,

forensic): model building, method development and validation of predictive

models OTKA No: K119269 (2016-2020)

Ph.D. Students:

Rácz, Anita presently ÉDI-BCE & MTA TTK

Sági-Kiss Virág 2012 ÉDI-BCE

Farkas Orsolya 2008 OGDI

Forlay-Frick Péter 2004 OGDI

Vanyúr Rozália 2004 OGDI

Memberships:

Association of Hungarian Chemists, Head of the Chemometric Section

(Analytical Branch).

QSAR and Modeling Society (International), American Association for the

Advancement of Science (2000)

Scientific interests:

Liquid phase oxidation, radical processes, inhibition, modeling, computer

simulations.

Determination of rate constants by fast-flow technique LMR detection and

by kinetic ESR spectroscopy.

Linear free energy relationships in radical reactions

Quantitative - structure activity (property) relationships. QSAR (QSPR).

Quantitative - structure (gas-chromatographic) retention relationships:

QSRR.

Chemometrics: Multivariate techniques, principal component analysis,

stepwise linear regression, error analyses, non-linear fits, partial least

squares, variable selection, searching correlations, model building,

validation, evaluation of large data sets, classification of food products,

clustering, pattern recognition, ranking, etc.

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Scientific results were presented in >150 papers and more than 280 lectures or

posters. The papers were cited above 2800 times (without self - citations and

cross - references).

Web of

Sci

Scopus Google

Scholar

Research

Gate

Mendeley /

Elsevier

Dashboard

own

No of

publications 149 134 183 146 135 157

All citations 3269 3303 4025 3298 3301 -

Without self -

citations

2903 2769 - -

>324.44

impact

points

Views:

77 710

Science

Direct

2974

Hirsch index 30 31 35 30

40.42*

31 30

i10-index 74 73 79 - 70 72

*Your RG score is higher than 97.5% of ResearchGate members

A temporarily updated list of publications, lectures and citations can be found

at: http://aki.ttk.mta.hu/scientist/heberger/

Orcid ID 0000-0003-0965-939X

Budapest, Sep. 20, 2016, Károly Héberger

http://aki.ttk.mta.hu/scientist/heberger/

LIST OF PUBLICATIONS

1./ S. Kemény, J. Manczinger and K. Héberger: Investigation of Systematic Errors in

both the Measurement and the Reduction of Binary Vapor-Liquid Equilibrium Data.

Proceedings of 3rd Conf. Appl. Chem. Unit Oper.Processes, 1977, 235-8, MKE.

2./ D. Gál, L. Botár, É. Danóczy, I. P. Hajdu, K. Héberger, J. Lukács, I. Nemes and T.

Vidóczy: Some Aspects of the Modelling of Hydrocarbon Oxidation.

Proceedings of 18th Int. Symp. on Combustion, /Waterloo, Canada, Aug. 1980/ pp.

1321-1331, The Combustion Institute

3./ Héberger K., Hajdu P. and Gál D.: Thermal Decomposition of α-Phenyl-Ethyl Hyd-

roperoxide. I. Method Based on Oxygen Consumption

Magyar Kémiai Folyóirat, 87 /6/ 274-8 (1981) [in Hungarian] if=0.207

4./ Héberger K., Hajdu I. P., Gál D. and Nencsev L.: Thermal Decomposition of α -

Phenyl-Ethyl Hydroperoxide. II. Application of the Inhibitor Method


5./ Lukács J., Héberger K. and Gál D.: Determination of Rate Constant for Reaction

between Peroxyde Radical and Inhibitor Molecules by Computer Simulation


6./ Héberger K.: Analytical Methods Studying Liquid-Phase Oxidation of Ethylbenzene

Magyar Kémikusok Lapja, 37 /12/ 568-572 (1982) [in Hungarian] if=0.207

7./ Héberger K., Hubertné Noszek E. and Gál D.: Thermal Decomposition of α-Phenyl-

Ethyl Hydroperoxide. III. Alcohol Induced Decomposition of Hydroperoxides as well

as Interaction between Inhibitor and Hydroperoxide Molecules


8./ K. Héberger and I.P.Hajdu: Determination of the Initiation Rates in the Liquid

Phase Oxidation of Ethylbenzene III. Rate Constants of Elementary Steps Resulting in

Secondary Initiation

Oxidation Communications, 4 /1-4/ 171-87 (1983) if=0.228

9./ Héberger K. and Danóczy R.: Elaboration and Modelling of Chemical Ignition for

in situ Combustion Processes

Magyar Kémikusok Lapja, 38 /11/ 494-7 (1983) [in Hungarian] if=0.207

10./ J. Lukács, K. Héberger and D. Gál: Rate Coefficients of Elementary Steps in the

Inhibited Oxidation of Ethylbenzene I. Interaction between Peroxy Radicals and

Inhibitor Molecules

Ber. Bunsenges Phys. Chem., 87 /7/ 606-9 (1983) if=1.355

11./ D. Gál., K. Héberger, G. Vasvári and T. Vidóczy: Transient Species in Hydro-

carbon Oxidation. Generation of Radicals and their Combination Processes

Bull. Soc. Chim. Belg., 92 /6-7/ 653-4 (1983) if=0.661

12./ K. Héberger, E. Hubert Noszek and D. Gál: Rate Coefficients of Elementary Steps

in the Inhibited Oxidation of Ethylbenzene II. Interaction between Hydroperoxide and

Alcohol Molecules

Ber. Bunsenges. Phys. Chem., 88 /1/ 63-5 (1984) if=1.355

13./ Héberger K., Lukács J. and Vidóczy T.: On the Limits of Evaluation Methods

Applied for Inhibited Process in Oxidation Systems


14./ K. Héberger: On the Interaction of Hydroperoxide and Inhibitor molecules

International Journal of Chemical Kinetetics, 17 /3/ 271-5 (1985) if=1.376

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15./ É. Danóczy, K. Héberger, P. Kalocsai, M. Tóth and D. Gál: Modelling of in-situ

Combustion Processes and their Chemical Ignition

Izv. [Akad. Nauk. Bulg. Akad. Sci. Ser.] Khim., 18 /4/ 529-46 (1985)

16./ Héberger K.: Thermal Decomposition of 1-Phenyl-ethyl Hydroperoxide. IV.

Inhibitor-Hydroperoxide Reaction and Solvent Effect


17./ K. Kollár-Hunek, S. Kemény, K. Héberger, P. Angyal, and É. Thury: Thermo-

dynamic Consistency Test for Binary VLE Data

Fluid Phase Equilibria, 27 /-/ 405-25 (1986) if=1.165

18./ K. Héberger, J. Lukács and T. Vidóczy: Limitations of Evaluation Methods for

Inhibited Oxidation Processes in the Liquid Phase

Journal of Chemical Society Faraday Transactions 1, 82 /9/ 2621-5 (1986) if=1.700

19./ K. Héberger, S. Kemény, and T. Vidóczy: On the Errors of Arrhenius Parameters

and Estimated Rate Constant Values

International Journal of Chemical Kinetics, 19 /3/ 171-81 (1987) if=1.376

20./ K. Héberger: Empirical Correlation Equations Describing Retention Data of

Hydrocarbons on Dinonylphtalate and Polyethyleneglycol 4000

Chromatographia, 25 /8/ 725-30 (1988) if=1.145

21./ K. Héberger: Primary Products of the Reactions of CH2(X 3B1) and CH2(a

1A1)

with Aromatic Hydrocarbons

Max-Planck-Institut für Strömungsforschung, report, No 4a/1988, Göttingen

22./ Keszler Á., Héberger K., Irinyi Gy., Gál D. and A. V. Nyikitin: Study of Reactions

of Hydroperoxide Radical I. Determination of the Rate Constant of the Combination

Reaction HO2. + HO2

. Radicals by Intermittent Illumination


23./ K. Héberger, and J. Lukács: Limitations of Evaluation Methods for Inhibited

Oxidation Based on Chemiluminescence

Reaction Kinetics and Catalysis Letters, 38 /1/ 51-6 (1989) if=0.603

24./ T. Böhland, K. Héberger, F. Temps and H. Gg. Wagner: The Reaction of CH2(X 3B1) with C6H6

Ber. Bunsenges. Phys. Chem., 93 /1/ 80-87 (1989) if=1.355

25./ K. Héberger: Empirical Correlations Between Gas-Chromatographic Retention

Data and Physical or Topological Properties of Solute Molecules

Analytica Chimica Acta., 223 /1/ 161-74 (1989) if=2.210

26./K. Héberger and J. Lukács: Limitations of Evaluation Methods for Inhibited

Oxidation of Hydrocarbons in the Liquid Phase. Expressions Based on Oxygen

Consumption

Reaction Kinetics and Catalysis Letters, 39 /1/ 115-22 (1989) if=0.603

27./ K. Héberger: Discrimination Between Linear and Nonlinear Models Describing

Retention Data of Alkylbenzenes in Capillary Gas-Chromatography

Proceedings of 10th International Symposyum on Capillary Chromatography, /Riva

del Garda, Italy, May 22-25, 1989 / Vol I. pp. 121-50. Huethig Verlag.

28./ K. Héberger, A. Lopata and J. Müller: Linear Free Energy Relationships for

Peroxy Radical-Phenol Reactions. Influence of the para-Substituent, The ortho-di-tert-

Butyl Groups and the Peroxy Radical

International Journal of Chemical Kinetics, 21 /12/ 1181-93 (1989) if=1.376

29./ K. Héberger: Identification of C5H8 Isomers Through Reactions of CH2(ã 1A1)

with Unsaturated Hydrocarbons Using Capillary Chromatography - Mass Spectrometry

Analyst, 115 /6/ 725-9 (1990) if=2.251

3

30./ K. Héberger: Discrimination between Linear and Non-Linear Models Describing

Retention Data of Alkylbenzenes in Gas-Chromatography

Chromatographia, 29 /7-8/ 375-84 (1990) if=1.145

31./ Irinyi Gy., Héberger K., Keszler Á., Holujszkaja Sz. and Gál D.: Reactions of

Hydroperoxide Radicals, II. Termination and Propagation Rate Constants in

Benzylalcohol


32./ K. Héberger, F. Temps, S. Völker, M. Wolf and H. Gg. Wagner: A Direct Study of

the Reaction of CH2(X 3B1) Radicals with Toluene in the Temperature Range 296 K <

T < 623 K

Proceedings of 23rd International Symposyum on Combustion / Orléans, France, July

22-27, 1990 / pp. 29-35, The Combustion Institute

33./ Á. Keszler, Gy. Irinyi, K. Héberger and D. Gál: Reactivity of HO2· Radicals in

Alcohols

Ber. Bunsenges. Phys. Chem., 96 /2/ 175-9 (1992) if(1992)=1.271

34./ K. Héberger, M. Walbiner and H. Fischer:

a.) Addition of Benzyl Radicals to Alkenes: The Role of Radical Deformation in the

Transition State

Angewandte Chemie International Edition in English, 31 /5/ 635-6 (1992)

if(1992)=5.974

b.) Die Addition von Benzylradikalen an Alkene: Zur Rolle von Radikaldeformationen

im Übergangszustand.

Angewandte Chemie, 104 /15/ 651-3 (1992)

35./ K. Héberger and H. Fischer: Rate Constants of the 2-Cyano-2-Propyl Radical to

Alkenes in Solution.

International Journal of Chemical Kinetics, 25 /4/ 249-263 (1993) if(1993)=1.192

36./ K. Héberger and H. Fischer: Rate Constants of the 2-Hydroxy-2-Propyl Radical to

Alkenes in Solution.

International Journal of Chemical Kinetics, 25 /11/ 913-920 (1993) if(1993)=1.192

37./ I. Nemes, K. Héberger, Á. Keszler, G. Vasvári, D. Gál, L. Cotarca and P. Delogu:

Oxidative Decarboxylation of Cyclohexane Monocarboxylic Acid as a Degenerate

Branching Chain Reaction I. Kinetics


38./ K. Héberger: Linear Free Energy Relationships in Radical Reactions II. Hydrogen

Abstraction from Substituted Toluenes by tert-Butyl, tert-Butoxyl and tert-Butyl

Peroxy Radicals

Journal of Physical Organic Chemistry, 7 /5/ 244-250 (1994) if(1994)=1.114

39./ K. Héberger, Á. Keszler, T. Vidóczy, D. Gál, L.Cotarca and P. Delogu: Oxidative

Decarboxylation of Cyclohexane Monocarboxylic Acid as a Degenerate Branching

Chain Reaction II. Mechanism


40./ K. Héberger, A. Németh, L. Cotarca and P. Delogu: Principal Component Analysis

of Data on the Catalytic Oxidation of Toluene

Applied Catalysis A: General, 119 / / L7-L12 (1994) if(1994)=1.424

41./ K. Héberger, A. Lopata: Separation of Polar and Enthalpic Effects on Radical

Addition Reactions Using Principal Component Analysis

J. Chem. Soc. Perkin Trans. 2. (1995)/1/ 91-96. if(1995)=1.678

42./ Nemes I., Héberger K., Keszler Á., Vasvári G., Gál D., L. Cotarca and P. Delogu:

Oxidation of Cyclohexyl Monocarboxylic Acid

4

Magyar Kémiai Folyóirat, 100 /10/ 443-449 (1994) [in Hungarian] if(1994)=0.107

43./ Á. Keszler, K. Héberger, D. Gál, L. Cotarca and P. Delogu: Oxidative

Decarboxylation of Cyclohexane Monocarboxylic Acid as a Degenerate Branching

Chain Reaction III. Initiated Oxidation

Reaction Kinetics and Catalysis Letters, 53 /2/ 385-390 (1994) if(1994)=0.277

44./ Héberger K., Keszler Á., Vidóczy T., Gál D., L. Cotarca and P. Delogu:

Mechanism Studies on the Oxidative Decarboxylation of Cyclohexane Monocarboxylic

Acid II.


45./ K. Héberger, A. Németh, L. Cotarca and P. Delogu: Principal Component Analysis

of Kinetic Data on the Catalytic Oxidation of Toluene - a Summary

Magyar Kémikusok Lapja, 51 /12/ 495-500 (1996) [in Hungarian] if(mkf1996)=0.107

46./ K. Héberger and T. Kowalska: Thermodynamic Properties of Alkylbenzenes from

Retention - Boiling Point Correlations in Gas Chromatography

Chromatographia, 44 /3-4/ 179-185 (1997) if(1997)=2.079

47./ K. Héberger: Evaluation of Polarity Indicators and Stationary Phases by Principal

Component Analysis in Gas-Liquid Chromatography

Chemometrics and Intelligent Laboratory Systems, 47 /1/ 41-49 (1999) if(1999)=1.657

48./ K. Héberger and R. Rajkó: Discrimination of Statistically Equivalent Variables in

Quantitative Structure - Activity Relationships

Quantitative Structure - Activity Relationships in Environmental Sciences VII. Eds. Fei

Chen and G. Schüürmann SETAC Special Publication Series, SETAC Press, Boca

Raton, Florida, 1997 Chapter 29 pp. 425-433.

49./ A. Németh and K. Héberger: Generation and Reduction of the Reaction

Mechanism Representing the Initial Attack Upon Methane in Combustion

Oxidation Communications, 19 /4/ 467-475 (1996) if(1998)=0.120

50./ K. Héberger, A. Lopata: Assessment of Nucleophilicity and Electrophilicity of

Radicals, and of Polar and Enthalpy Effects on Radical Addition Reactions

Journal of Organic Chemistry, 63 /24/ 8646-8653 (1998) if(1998)=3.500

51./ A. Németh and K. Héberger: Computer Modelling of Formation of Soot

Precursors in the Oxidation of Methane

Ber. Bunsenges. Phys. Chem. 102 /2/ 257-261 (1998) if(1998)=1.355

52./ K. Héberger and T. Kowalska: Quantitative Structure - Retention Relationships

VI: On the Thermodynamics of Kováts Retention Index - Boiling Point Correlations

for Alkylbenzenes in Gas Chromatography

Chemometrics and Intelligent Laboratory Systems, 47 /2/ 205-217 (1999)

if(1999)=1.657

53./ Á. Keszler, K. Héberger, and M. Gude: Identification of Volatile Compounds in

Sunflower Oil by Headspace SPME and Ion-Trap GC/MS

HRC Journal of High Resolution Chromatography, 21 /6/ 368-370 (1998)

if(1998)=1.570

54./ Á. Keszler, K. Héberger, and M. Gude: Quantitative Analysis of Aliphatic

Aldehydes Using Headspace SPME Sampling and Ion-Trap GC/MS Detection


55./ K. Héberger and T. Kowalska: Determination of Heats of Vaporization and Gibbs

Free Energies of Alkylbenzenes on GC Stationary Phases of Different Polarity


5

56./ K. Héberger, Á. Keszler, and M. Gude: Principal Component Analysis of

Measured Quantities during Degradation of Hydroperoxides in Oxidized Vegetable

Oils

Lipids, 34 /1/ 83-92 (1999) if(1999)=2.040

57./ M. Görgényi, K. Héberger: Enthalpies and Excess Enthalpies of Solution of

Carbonyl Compounds by Capillary Gas Chromatography

Journal of Chromatographic Science 37 /1/ 11-16 (1999) if(1999)=1.199

58./ K. Héberger, A. P. Borosy, Comparison of Chemometric Methods for Prediction

of Rate Constants and Activation Energy of Radical Addition Reactions

Journal of Chemometrics, 13 /3-4/ 473-489 (1999) if(1999)=1.821

59./ Á. Keszler, K. Héberger: Influence of Extraction Parameters and of Medium on the

Efficiency of SPME Sampling in the Analysis of Aliphatic Aldehydes

Journal of Chromatography A, 845 /1-2/ 337-347 (1999) if(1999)=2.520

60./ K. Héberger, M. Görgényi: Principal Component Analysis of Kováts Indices for

Carbonyl Compounds in Capillary Gas Chromatography


61./ K. Héberger and T. Kowalska: Thermodynamic Significance of Boiling Point

Correlations for Alkylbenzenes in Gas Chromatography. Extension of the Trouton’s

Rule


62./ K. Héberger*, T. Kowalska and M. Görgényi: Determination of Gibbs Free Energy

of One Methylene Unit From Kováts Retention Index - Boiling Point Correlations on

DB-210 Stationary Phase

Acta Chromatographica, No. 9, 25-37 (1999) if(2004)=0.698

63./ Károly Héberger*, Miklós Görgényi and Michael Sjöström: Partial Least Squares

Modeling of Retention Data of Oxo Compounds in Gas Chromatography


64./ Károly Héberger*, Antal Lopata, and J. Cs. Jászberényi: Separation of Polar and

Enthalpy Effects in Radical Addition Reactions using Polar(σ) and Radical (σ.) Sigma

Scales

Journal of Physical Organic Chemistry, 13 /3/ 151-156 (2000) if(2000)=1.161

65./ Rozália Vanyúr, Károly Héberger, István Kövesdi and Judit Jakus: Prediction of

Photosensitizers Activity in Photodynamic Therapy Using Artificial Neural Networks.

A 3D QSAR Study, Artificial Neural Networks in Chemistry and Biology, H.

Malmgren, M. Borga and L. Niklasson (Eds) Springer Serie Perspectives in Neural

Computing, pp. 295-300 (2000)

66./ Tamás Körtvélyesi, Miklós Görgényi and Károly Héberger*: Correlation between

retention indices and quantum-chemical descriptors of ketones and aldehydes on

stationary phases of different polarity

Analytica Chimica Acta, 428 /1/ 73-82 (2001) if(2001)=2.073

67./ Károly Héberger* and Miklós Görgényi: Estimation of Molar Heat Capacities in

Solution from Gas Chromatographic Data

Journal of Chromatographic Science, 39 /3/ 113-120 (2001) if(2001)=0.987

68./ Rozália Vanyúr, Károly Héberger, Judit Jakus and István Kövesdi: Prediction of

Photodynamic Activity and Accumulation of Photosensitizers using Quantitative

Structure Activity Relationships


69./ Róbert Rajkó* and Károly Héberger: Conditional Fisher's Exact Test as a

Selection Criterion for Pair-Correlation Method. Type I and Type II Errors

6

Chemometrics and Intelligent Laboratory Systems, 57 /1/ 1-14 (2001) if(2001)=1.412

70./ Károly Héberger*, Kasylda Milczewska and Adam Voelkel*: Principal

Component Analysis of Polarity and Interaction Parameters in Invers Gas

Chromatography


71./ Regine Keymeulen, Miklós Görgényi, Károly Héberger, Anda Priksane, and

Herman van Langenhove*: Biomonitoring of Benzene, Toluene, Ethylbenzene and

Xylenes in Air and Needles of Pinus Sylvestris in Belgium, Hungary and Latvia

Atmospheric Environment, 35 /36/ 6327-6335 (2001) if(2001)=2.317

72./ Károly Héberger, Róbert Rajkó: Factor analyis, principal component analysis and

related techniques. [chapter I.3] in Multivariate data analysis (chemometrics), Ed; G.

Horvai, Nemzeti Tankönyvkiadó, Budapest, 2001 pp. 71-106. [in Hungarian]

73./ Károly Héberger, Róbert Rajkó, István Kolossváry: Model building in regression

with correlated variables [chapter II.2] Multivariate data analysis (chemometrics), Ed;

G. Horvai, Nemzeti Tankönyvkiadó, Budapest, 2001 pp. 177-214. [in Hungarian]

74./ Károly Héberger* and Róbert Rajkó: Variable Selection using Pair-Correlation

Method. Environmental Applications.

SAR and QSAR in Environmental Research, 13 /5/ 541-554 (2002) if(2002)=1.082

75./ Rozália Vanyúr*, Károly Héberger, István Kövesdi and Judit Jakus: Prediction of

Photosensitizer Properties Affecting Tumoricidal Effect in Photodynamic Therapy

Using Artificial Neural Network,

Photochemistry and Photobiology, 75 /5/ 471-478 (2002) if(2002)=2.241

76./ András Németh*, Tamás Vidóczy, Károly Héberger*, Zsolt Kúti and János

Wágner: MECHGEN: Computer Aided Generation and Reduction of Reaction

Mechanisms.

Journal of Chemical Information and Computer Sciences, 42 /2/ 208-214 (2002)

if(2002)=2.902

77./ Elemér Csomós, Károly Héberger* and Lívia Simon-Sarkadi, Principal

Component Analysis of Biogenic Amines and Polyphenols in Hungarian Wines

Journal of Agricultural and Food Chemistry, 50 /13/ 3768-3774 (2002) if(2002)=1.915

78./ Károly Héberger*, Miklós Görgényi and Teresa Kowalska, Temperature

Dependence of Kováts Indices in Gas Chromatography Revisited.


79./ Károly Héberger* and Róbert Rajkó, Generalization of Pair-Correlation Method

(PCM) for Nonparametric Variable Selection

Journal of Chemometrics, 16 /8-10/ 436-443 (2002) if(2002)=1.376

80./ Károly Héberger, Chemometrics, Present Developments, Prognosable Trends

Magyar Kémikusok Lapja, 57 /9/ 345-348 (2002) [in Hungarian] if(mkf2001)=0.207

81./ Annamaria Jakab*, Károly Héberger, Esther Forgács: Comparative Analysis of

Different Plant Oils by High-performance Liquid Chromatography-atmospheric

Pressure Chemical Ionization Mass Spectrometry,


82./ Annamaria Jakab*, Kornél Nagy, Károly Héberger, Károly Vékey, Esther Forgács:

Differentiation of Vegetable Oils by Mass Spectrometry Combined with Statistical

Analysis,

Rapid Communication in Mass Spectrometry, 16 /24/ 2291-2297 (2002)

if(2002)=2.372

83./ Miklós Görgényi*, Károly Héberger: Minimum in the Temperature Dependence of

the Kováts Retention Indices of Nitroalkanes and Alkanenitriles on an Apolar Phase

7


84./ Teresa Kowalska, Károly Héberger and Miklós Görgényi: Temperature Dependen-

ce of Kováts Indices in Gas Chromatography. Explanation for Empirical Constants

using Transition State Theory

Acta Chromatographica, No. 13, 60-68 (2003) if(2004)=0.698

85./ Rozália Vanyúr, Károly Héberger*, and Judit Jakus: Prediction of Anti-HIV-1

Activity of a Series of Tetrapyrrole Molecules

Journal of Chemical Information and Computer Sciences, 43 /6/ 1829-1836 (2003)

if(2003)=3.078

86./ Károly Héberger*, Elemér Csomós and Livia Simon-Sarkadi, Principal

Component and Linear Discriminant Analysis of Free Amino Acids and Biogenic

Amines in Hungarian Wines


87./ Károly Héberger*, José M. Andrade, Procrustes Rotation and Pair-Wise

Correlation: a Parametric and a Non-parametric Method for Variable Selection,

Croatica Chemica Acta 77 /1-2/ 117-125 (2004) if(2004)=0.924

88./ Orsolya Farkas*, Károly Héberger, and Igor G. Zenkevich, Quantitative Structure-

Retention Relationships XIV. Prediction of Gas Chromatographic Retention Indices for

Saturated O-, N- and S-heterocyclic Compounds.


if(2004)=1.899

89./ Károly Héberger Chemometrics in Hungary (the last 10 years) [review]


if(2004)=1.899

90./ Károly Héberger*, Miklós Görgényi, and Teresa Kowalska: Effect of film

Thickness on the retention index of nitro and cyano compounds. Interpretation of the

logarithmic equation


91./ Attila Lengyel*, Károly Héberger, László Paksy, Olivér Bánhidi, Róbert Rajkó

Prediction of Ozone Concentration in Ambient Air using Multivariate Methods,

Chemosphere, 57 /8/ 889-896 (2004) if(2004)=2.359

92./ Vanyúr Rozália*, Héberger Károly és Jakus Judit, QSAR Prediction of Anti-HIV-

1 Activity of Porfirin Derivatives

Magyar Kémiai Folyóirat, 109-110 /2/ 71-75, (2004). [in Hungarian] if=0.207

93./ Orsolya Farkas, Judit Jakus, Károly Héberger*: Quantitative structure - antioxidant

activity relationships of flavonoid compounds

Molecules, 9 /12/ 1079-1088 (2004) if(2004)=0.676

94./ Milan Hájek, Claude Guillou Serge Rezzi, Fabiano Reniero and Károly Héberger,

Biochemical Profiling by 1NMR: Introductory review, European Commission, Joint

Research Centre, Ispra, Italy, EUR 21483 EN (2004)

95./ Orsolya Farkas*, Károly Héberger, Comparison of Ridge Regression, Partial Least

Squares, Pair-wise Correlation, Forward- and Best Subset Selection Methods for

Prediction of Retention Indices for Aliphatic Alcohols

Journal of Chemical Information and Modeling, 45 /2/ 339 -346, (2005)

if(2005)=2.923

96./ Péter Forlay-Frick, Jenő Fekete and Károly Héberger*, Classification and

replacement test of HPLC systems using principal component analysis

Analytica Chimica Acta, 536 /1-2/ 71-81 (2005) if(2005)=2.760

8

97./ Miklós Görgényi*, Károly Héberger: Solvation Thermodynamics of n-Alkanes in

Polymer Phases by Gas Chromatography

Journal of Separation Scence. 28 /6/ 506-512 (2005) if(2005)=1.829

98./ Károly Héberger, Kasylda Milczewska and Adam Voelkel*: Principal Component

Analysis of Polymer-filler Interactions in Inverse Gas chromatography

Colloids and Surfaces, A: Physiochem., 260 /-/ 29-37 (2005) if(2005)=1.499

99./ Péter Forlay-Frick, Elke Van Gyseghem, Károly Héberger* and Yvan Vander

Heyden*, Selection of orthogonal chromatographic systems based on parametric and

non-parametric statistical tests (review)


100./ Francesca Serra*, Claude G. Guillou, Fabiano Reniero, Luciano Ballarin, Maria I.

Cantagallo, Michael Wieser, Sundaram S. Iyer, Károly Héberger and Frank Vanhaecke:

Determination of the geographical origin of green coffee by principal component

analysis of carbon, nitrogen and boron stable isotope ratios

Rapid Communication in Mass Spectrometry, 19 /15/ 2111-2186 (2005)

if(2005)=3.087

101./ Zoltán A. Fekete, Károly Héberger*, Zoltán Király, Miklós Görgényi,

Temperature dependence of Solvation Heat Capacities by Gas Chromatography


102./ Serge Rezzi, David. E. Axelson, Károly Héberger*, Fabiano Reniero, Carlo

Mariani and Claude Guillou, Classification of olive oils using high throughput flow 1H

NMR fingerprinting with Principal Component Analysis, Linear Discriminant Analysis

and Probabilistic Neural Networks


103./ E. Van Gyseghem, B. Dejaegher, R. Put, P. Forlay-Frick, A. Elkihel, M.

Daszykowski, K. Héberger, D.L. Massart, Y. Vander Heyden*, Evaluation of

chemometric techniques to select orthogonal chromatographic systems

Journal of Pharmaceutical and Biomedical Analysis, 41 /1/ 141-151 (2006)

if(2006)=2.032

104./ Adam Voelkel, Kasylda Milczewska, Károly Héberger*, Inverse Gas Chromato-

graphic and Chemometric Tools for Determination of Interactions between the

Components of Polymeric Composition


105./ Peter Forlay-Frick, Debby Mangelings, Timea Iványi, István Lázár, Károly

Héberger, Yvan Vander Heyden*, Newly synthesized tetraoxa-diaza crown ether

derivatives versus commercialized crown ethers in the separation of positional isomers

with capillary electrophoresis

Journal of Pharmaceutical and Biomedical Analysis, 41 /4/ 1164-1170 (2006)

if(2006)=2.032

106./ Miklós Görgényi*, Jo Dewulf, Herman Van Langenhove and Károly Héberger,

Aqueous Salting-out Effect of Inorganic Cations and Anions on Nonelectrolytes

Chemosphere, 65 /5/ 802-810 (2006) if(2006)=2.442

107./ Mika Ala-Korpela*, Niko Lankinen, Aino Salminen, Teemu Suna, Pasi Soininen,

Reino Laatikainen, Petri Ingman, Matti Jauhiainen, Marja-Riitta Taskinen, Károly

Héberger*, and Kimmo Kaski, The inherent accuracy of 1H NMR spectroscopy to

quantify plasma lipoproteins is subclass dependent

Atherosclerosis, 190 /2/ 352-358 (2007) doi:10.1016/j.atherosclerosis.2006.04.020 if(2007)=4.287

9

108./ Forrest Stout, John H. Kalivas*, Károly Héberger, Wavelength Selection for

Multivariate Calibration Using Tikhonov Regularization,

Applied Spectroscopy, 61 /1/ 85-95 (2007) if(2007)=1.902

109./ András Tompos, József L. Margitfalvi*, Ernő Tfirst, Károly Héberger, Predictive

performance of “highly complex” Artificial Neural Networks

Applied Catalysis A: General, 324 /1-2/ 90-93 (2007)

doi:10.1016/j.apcata.2007.02.052 if(2007)=3.166

110./ Silvia Carraro*, Serge Rezzi*, Fabiano Reniero, Károly Héberger, Giuseppe

Giordano, Stefania Zanconato, Claude Guillou, Eugenio Baraldi, Metabolomics

Applied to Exhaled Breath Condensate in Childhood Asthma

American Journal of Respiratory and Critical Care Medicine, 175 /10/ 986-990 (2007)

doi:10.1164/rccm.200606-769OC) if(2007)=9.074

111./ Károly Héberger, Quantitative structure - (chromatographic) retention

relationships: QSRR [review]

Journal of Chromatography A, 1158 /1-2/ 273-305 (2007),

doi:10.1016/j.chroma.2007.03.108 if(2007)=3.641

112./ Luis A. Berrueta*, Rosa M. Alonso-Salces, Károly Héberger, Supervised pattern

recognition in food analysis [review]


doi:10.1016/j.chroma.2007.05.024 if(2007)=3.641

113./ Károly Héberger, Analysis of Chromatographic Data, Column Selection [in

Hungarian]

Magyar Kémikusok Lapja, 62 /8-9/ 265-268 (2007)

114./ Katarzyna Adamska*, Adam Voelkel, Károly Héberger Selection of Solubility

Parameters for Pharmaceutical Characterization of Excipients


doi: 10.1016/j.chroma.2007.09.034 if(2007)=3.641

115./ Serge Rezzi, Ivan Giani, Károly Héberger, David E. Axelson, Vittorio M.

Moretti, Fabiano Reniero and Claude Guillou*, Classification of Gilthead Sea Bream

(Sparus aurata) from 1H-NMR lipid profiling combined with Multivariate Statistical

Analysis

Journal of Agricultural and Food Chemistry, 55 /24/ 9963-9968 (2007)

doi: 10.1021/jf070736g if(2007)=2.532

116./ A. Dallos, H. S. Ngo, R. Kresz, and K. Héberger*, Cluster- and Principal

Component Analysis for Kováts’ Retention Indices on Apolar and Polar Stationary

Phases in Gas Chromatography

Journal of Chromatography A, 1177 /1/ 175-182 (2008), if(2008)=3.756

117./ Károly Héberger, Chemoinformatics - Multivariate Mathematical-statistical

Methods for Data Evaluation, Chapter 7 in Medical Applications of Mass

Spectrometry, Co-Editors: K. Vekey, A. Telekes and A. Vertes, Elsevier Science,

Amsterdam, pp. 141 - 169 (2008)

118./ Orsolya Farkas, Igor G. Zenkevich, Forrest Stout, John H. Kalivas and Károly

Héberger*, Prediction of Retention Indices for Identification of Fatty Acid Methyl

Esters

Journal of Chromatography A, 1198-1199 /1-2/ 188-195 (2008)

doi:10.1016/j.chroma.2008.05.019 if(2008)=3.756

119./ Timea Imre, Tibor Kremmer, Károly Héberger, Éva Molnár-Szöllősi, Krisztina

Ludányi, Gabriella Pócsfalvi, Antonio Malorni, László Drahos, Károly Vékey*, Mass

10

spectrometric and linear discriminant analysis of N-glycans of human serum alpha-1-

acid glycoprotein in cancer patients and healthy individuals,

Journal of Proteomics, 71 /2/ 186-197 (2008)

120./ Rosa Maria Alonso-Salces*, Francesca Serra, Fabiano Reniero, Károly Héberger,

Botanical and geographical characterization of green coffee (Coffea arabica and Coffea

canephora): Chemometric evaluation of phenolic and methylxanthine contents,

Journal of Agricultural and Food Chemistry, 57 /10/ 4224-4235 (2009)

if(2009)=2.469

121./ R. M. Alonso-Salces*, K. Héberger, M. V. Holland, J. M. Moreno-Rojas, C.

Mariani, G. Bellan, F. Reniero, C. Guillou, Multivariate analysis of NMR fingerprint of

the unsaponifiable fraction of virgin olive oils for authentication purposes,

Food Chemistry 118 /4/ 956-965 (2010) if(2010)=3.458

122./ Károly Héberger, Sum of ranking differences compares methods or models fairly

TRAC - Trends in Analytical Chemistry, 29 /1/ 101-109 (2010)

10.1016/j.trac.2009.09.009 if(2010)=6.602

123./ Károly Héberger*, Igor. G. Zenkevich, Comparison of Physicochemical and

Chromatographic Polarity Measures for Simple Organic Compounds,

Journal of Chromatography A, 1217 /17/ 2895-2902 (2010)

DOI: 10.1016/j.chroma.2010.02.037) if(2010)=4.194

124./ Rosa M. Alonso-Salces*, José M. Moreno-Rojas, Margaret V. Holland, Fabiano

Reniero, Claude Guillou, and Károly Héberger, Virgin Olive Oil Authentication by

Multivariate Analyses of 1H-NMR Fingerprints and δ

13C and δ

2H Data


125./ K. Bielicka-Daszkiewicz, A. Voelkel*, M. Pietrzyńska, K. Héberger, Role of

Hansen solubility parameters in solid phase extraction.

Journal of Chromatography A, 1217 /35/ 5564-5570 (2010)

doi:10.1016/j.chroma.2010.06.066 if(2010)=4.194

126./ Marjan Vračko, Nikola Minovski, Károly Héberger*, Ranking of QSAR models

to predict minimal inhibitory concentrations toward Mycobacterium tuberculosis for a

set of fluoroquinolones

Acta Chimica Slovenica, 57 /3/ 586-590 (2010) if(2010)=1.011

127./ Károly Héberger* and Klára Kollár-Hunek, Sum of ranking differences for

method discrimination and its validation: comparison of ranks with random numbers

Journal of Chemometrics, 25 /4/ 151-158 (2011) Published Online: May 28 2010 10:02

a.m.; DOI: 10.1002/cem.1320 if(2011)=1.952

128./ Károly Héberger* Biljana Škrbić, Ranking and Similarity for QSRR Models in

Predicting Lee Retention Indices of Polycyclic Aromatic Hydrocarbons,

Analytica Chimica Acta, 716 92-100 (2012) if(2012)=4.387

129./ Rosa M. Alonso-Salces*, Margaret V. Holland, Claude Guillou and Károly

Héberger (2012). Quality Assessment of Olive Oil by 1H-NMR Fingerprinting,

Olive Oil - Constituents, Quality, Health Properties and Bioconversions, Boskou

Dimitrios (Ed.), ISBN: 978-953-307-921-9, Open Access, InTech, Available from:

http://www.intechopen.com/articles/show/title/quality-assessment-of-olive-oil-by-1h-

nmr-fingerprinting book chapter

130./ Gábor P. Szijjártó, András Tompos*, Károly Héberger and József L. Margitfalvi,

Synergism between constituents of multicomponent catalysts designed for ethanol

steam reforming,

Combinatorial Chemistry and High Throughput Screening 15 /2/ 105-113 (2012)

if(2012)=2,000

http://www.intechopen.com/articles/show/title/quality-assessment-of-olive-oil-by-1h-nmr-fingerprinting

http://www.intechopen.com/articles/show/title/quality-assessment-of-olive-oil-by-1h-nmr-fingerprinting

11

131./ Károly Héberger, Quantitative Structure – Retention Relationships, Chapter 19 in

Gas Chromatography Ed. Colin F. Poole, Elsevier, Amsterdam, 2012, pp.451-475.

132./ László Sipos, Zoltán Kovács, Virág Sági-Kiss, Tímea Csiki, Zoltán Kókai,

András Fekete, Károly Héberger*, Discrimination of Mineral Waters by Electronic

Tongue, Sensory Evaluation and Analytical Methods,

Food Chemistry, 135 /4/ 2947-2953 (2012) if(2012)=3.334

133./ Monika Pietrzyńska, Adam Voelkel*, Károly Héberger, Katarzyna Bielicka-

Daszkiewicz and Mariusz Kaczmarek, Effectiveness of in-needle extraction device for

liquid samples,

Analytica Chimica Acta 751 /-/ 182-188 (2012) if(2012)=4.387

134./ Beata Strzemiecka*, Károly Héberger, Adam Voelkel, Similarity and grouping of

perlite and zeolite abrasive fillers. A replacement test,

Journal of Applied Polymer Science 127 /5/ 3839-3847 (2013) published online: 23

May 2012; DOI: 10.1002/app.37695 if(2013)=1.640

135./ Anita Rácz, Károly Héberger*, Róbert Rajkó, János Elek, Classification of

Hungarian medieval silver coins using X-ray fluorescent spectroscopy and multivariate

data analysis,

Heritage Science 1:2 (2013) Chemistry Central Journal if(2013) =1.663

136./ Joanna Kołodziejek*, Adam Voelkel and Károly Héberger, Characterization of

hybrid materials by means of inverse gas chromatography and chemometrics

Journal of Pharmaceutical Sciences, 102 /5/ 1524-1531 (2013) Article first

published online: 4 MAR 2013 | DOI: 10.1002/jps.23489 if(2013)=3.007

137./ Karolina Sunjog*, Stoimir Kolarević, Károly Héberger, Zoran Gačić, Jelena

Knežević-Vukčević, Branka Vuković-Gačić, Mirjana Lenhardt, Comparison of comet

assay parameters for estimation of genotoxicity by sum of ranking differences

Analytical and Bioanalytical Chemistry, 405 /14/ 4879-4885 (2013) if(2013)=3.578

138./ Klára Kollár-Hunek and Károly Héberger*, Method and Model Comparison by

Sum of Ranking differences in Cases of Repeated Observations (Ties)

Chemometrics and Intelligent Laboratory Systems, 127 /-/ 139-146 (2013)

http://dx.doi.org/10.1016/j.chemolab.2013.06.007 if(2013)=2.381

139./ Biljana Škrbić, Karoly Héberger*, Nataša Đurišić-Mladenović, Comparison of

Proficiency Test Results by Sum of Ranking Differences, Principal Component- and

Cluster Analysis,

Analytical and Bioanalytical Chemistry 405 /25/ 8363-8375 (2013)

Published online 03 aug. 2013; DOI 10.1007/s00216-013-7206-5 if(2013)=3.578

140./ Carlo Bertinetto, Celia Duce, Roberto Solaro, Maria Rosaria Tiné*, Alessio

Micheli, Károly Héberger, Ante Miličević, Sonja Nikolić*, Modeling of the Acute

Toxicity of Benzene Derivatives by Complementary QSAR Methods,

MATCH - Communications in Mathematical and in Computer Chemistry, 70 /3/ 1005-

1021 (2013) if(2013)=1.829

141./ Gergely Tóth, Zsolt Bodai, Károly Héberger*, Estimation of influential points in

any data set from coefficient of determination and its leave-one-out cross-validated

counterpart,

Journal of Computer-Aided Molecular Design, 27 /10/ 837-844 (2013)

DOI: 10.1007/s10822-013-9680-4 if(2013)=2.782

142./ Olav H. J. Christie, Anita Rácz*, János Elek, Károly Héberger, Classification and

unscrambling a class-inside-class situation by object target rotation: Hungarian silver

coins of the Árpád Dynasty, 997 – 1301 AD

Journal of Chemometrics, 28, /4/ 287-292 (2014) if(2013)=1.803

12

143./ Ewa Kaczorek*, Katarzyna Bielicka-Daszkiewicz, Károly Héberger, Sándor

Kemény, Andrzej Olszanowski, Adam Voelkel, Best conditions for Biodegradation of

Diesel Oil by Chemometrics Tools,

Brazilian Journal of Microbiology, 45 /1/ 117-126 (2014) if(2014)=0.592

144., Zuzanna Okulus*, Károly Héberger and Adam Voelkel, ANOVA and principal

component analysis in the examination of sorption, solubility and mass changes of

hydroxyapatite containing composites in artificial saliva, food simulating solutions, tea

and coffee

Journal of Applied Polymer Science, 131 /3/ article No 39856 (2014)

published online: 31 AUG 2013, DOI: 10.1002/APP.39856 if(2014)=1.768

145./ Károly Héberger*, Stoimir Kolarević, Margareta Kračun-Kolarević, Karolina

Sunjog, Zoran Gačić, Zoran Kljajić, Milena Mitrić, Branka Vuković-Gačić, Evaluation

of single cell gel electrophoresis data: Combination of variance analysis with sum of

ranking differences

Mutation Research - Genetic Toxicology and Environmental Mutagenesis, 771 /-/ 15-

22 (2014) http://dx.doi.org/10.1016/j.mrgentox.2014.04.028 if(2014)=2.415

146./ Filip Andrić, Károly Héberger*, Chromatographic and computational assessment

of lipophilicity using sum of ranking differences and generalized pair-correlation,

Journal of Chromatography A, 1380 /-/ 130-138 (2015)

doi:10.1016/j.chroma.2014.12.073 if(2015)=3.926

147./ Anita Rácz, Andrea Vass, Károly Héberger*, Marietta Fodor, Quantitative

Determination of Coenzyme Q10 from Dietary Supplements by FT-NIR Spectroscopy

and Statistical Analysis,

Analytical and Bioanalytical Chemistry, 407 /10/ 2887-2898 (2015) if(2015)=3.125

148./ Attila Gere, László Sipos*, Károly Héberger, Pair-wise correlation and method

comparison: impact assessment for JAR attributes on overall liking,

Food Quality and Preference, 43 /-/ 88-96 (2015) if(2015)=3,688

149./ John H. Kalivas*, Károly, Héberger, Erik Andries, Sum of ranking differences

(SRD) to ensemble multivariate calibration model merits for tuning parameter selection

and comparing calibration methods,

Analytica Chimica Acta, 869, 21-33 (2015) if(2015)=4.712

150./ Anita Rácz, Nóra Papp, Emőke Balogh, Marietta Fodor, Károly Héberger*,

Comparison of antioxidant capacity assays with chemometric methods

Analytical Methods, 7 /-/ 4216-4224 (2015)

DOI: 10.1039/C5AY00330J, First published online: 08 Apr 2015 if(2015)=1.915

151./ Dávid Bajusz, Anita Rácz, Károly Héberger*, Why is Tanimoto index the most

appropriate choice for fingerprint-based similarity calculations?

Journal of Cheminformatics, 7:20 (2015) DOI: 10.1186/s13321-015-0069-3

URL: http://www.jcheminf.com/content/7/1/20 if(2015)=3,949

152./ Károly Héberger, How to Determine the Adequateness of Multiple Linear

Regression and QSAR Models? Chapter 1, in Current Applications in Chemometrics

(ed: Mohhamadreza Khanmohammadi) Nova Science Publishers, New York, 2015 pp.

1-14.

https://www.novapublishers.com/catalog/product_info.php?products_id=51763&osCsi

d=5e9a553a1b1129fed10cc0ad3598a587

153./ Filip Andrić and Károly Héberger*, Towards better understanding of

lipophilicity: Assessment of in silico and chromatographic logP measures for

pharmaceutically important compounds by nonparametric rankings

Journal of Pharmaceutical and Biomedical Analysis, 115 /-/ 183-191 (2015)

https://www.novapublishers.com/catalog/product_info.php?products_id=51763&osCsid=5e9a553a1b1129fed10cc0ad3598a587

https://www.novapublishers.com/catalog/product_info.php?products_id=51763&osCsid=5e9a553a1b1129fed10cc0ad3598a587

13

doi:10.1016/j.jpba.2015.07.006 if(2015)=3.169

154./ Caroline West*, Maria Khalikova, Eric Lesellier, Karoly Héberger, Sum-of-

ranking-differences to rank stationary phases used in packed column supercritical fluid

chromatography

Journal of Chromatography A 1409 /-/ 241-250 (2015)

doi:10.1016/j.chroma.2015.07.071 if(2015)=3.926

155./ Rosa M. Alonso-Salces*, Nicolas Segebarth, Sergio Garmón-Lobato, Margaret

V. Holland, Jose M. Moreno-Rojas, Juan A. Fernández-Pierna, Vincent Baeten, Sandra

R. Fuselli, Blanca Gallo, Luis Angel Berrueta, Fabiano Reniero, Claude Guillou,

Károly Héberger, 1H-NMR and isotopic fingerprinting of olive oil and its

unsaponifiable fraction: Geographical origin of virgin olive oils by pattern recognition:

NMR & isotopic geographical trace of olive oil

European Journal of Lipid Science and Technology 117 /12/ 1991–2006 (2015)

available on line: 04/2015; doi:10.1002/ejlt.201400243 if(2015)=1.953

156./ Anita Rácz, Dávid Bajusz and Károly Héberger*, Consistency of QSAR models:

Correct split of training and test sets, ranking of models and performance parameters

SAR and QSAR in Environmental Research, 26, /7-9/ 683-700 (2015)

doi: 10.1080/1062936X.2015.1084647 if(2015)=1.897

157./ Anita Rácz, Dávid Bajusz, Marietta Fodor, Károly Héberger*, Comparison of

classification methods with “n-class” receiver operating characteristic curves: a case

study of energy drinks,

Chemometrics and Intelligent Laboratory Systems, 151 /-/ 34-43 (2016)

10.1016/j.chemolab.2015.11.009 if(2015)=2.217

158./ Filip Andrić, Dávid Bajusz, Anita Rácz, Sandra Šegan, Károly Héberger,

Multivariate assessment of lipophilicity scales - computational and reversed phase thin-

layer chromatographic indices,

Journal of Pharmaceutical and Biomedical Analysis, 127 /-/ 81-93 (2016)

http://dx.doi.org/10.1016/j.jpba.2016.04.001 if(2015)=3.169

159./ Alexander A. Pavlovskii, Károly Héberger, Igor G. Zenkevich, Anomalous

Temperature Dependence of Gas Chromatographic Retention Indices of Polar

Compounds on Non-Polar Stationary Phases,

Journal of Chromatography A 1445 /-/ 126–134 (2016) if(2015)=3.926

160./ Anita Rácz, Károly Héberger*, Marietta Fodor, Quantitative determination and

classification of energy drinks using near infrared spectroscopy

Analytical and Bioanalytical Chemistry, 408 /23/, 6403-6411 (2016)

DOI 10.1007/s00216-016-9757-8 if(2015)=3.125

161./ Anita Rácz, Dávid Bajusz, and Károly Héberger

Chemoinformatics/Chemometrics in Analytical Chemistry book chapter in

Chemoinformatics - From Methods to Applications, Eds. J. Gasteiger, T. Engel, Wiley

(accepted)

162./ Dávid Bajusz, Anita Rácz, and Károly Héberger, Chapter 30010. Chemical data

formats, fingerprints and other molecular descriptions for database analysis and

searching. In: Comprehensive Medicinal Chemistry - volume III Editor-in-Chiefs

Samuel Chackalamannil, David P. Rotella and Simon E. Ward; In silico methods Eds:

A. Davies, C. Edge, Elsevier (accepted)

163./ Károly Héberger, Anita Rácz, and Dávid Bajusz, Which performance parameters

are best suited to assess the predictive ability of models? in: Advances in QSAR

modeling - Applications in Pharmaceutical, Chemical, Food, Agricultural and

Environmental Sciences, ed.: Kunal Roy, (submitted) Springer, 2017

Curriculum vitae

Name: Anita Rácz

Date of birth: 25 July 1989

Place of birth: Nyíregyháza, Hungary

E-mail: [email protected]

Education

2008-2011: University of Debrecen (Debrecen, Hungary), Chemistry BSc

Supervisors: Dr. János Elek, Dr. István Fábián and Dr. Károly Héberger

BSc thesis: Classification of medieval silver coins using X-ray fluorescence

spectroscopy and multivariate data analysis

2011-2013: University of Debrecen (Debrecen, Hungary), Chemist MSc (specialization:

analytical chemistry)

Supervisor: Dr. János Elek and Dr. Gábor Papp

MSc thesis: Multivariate data analysis of Hungarian spirit drinks’ IR

spectroscopic data

2013-2016: PhD. studies at Research Centre for Natural Sciences, Hungarian Academy of

Sciences and Faculty of Food Science, Corvinus University of Budapest (now

Szent István University)

Supervisors: Dr. Károly Héberger and Dr. Marietta Fodor

PhD thesis: Application of chemometrics and NIR spectroscopy in food

chemistry

Employment

2016-: Research Centre for Natural Sciences, Hungarian Academy of Sciences (Budapest,

Hungary), research assistant

Supervisor: Dr. Károly Héberger

Research area:

- Re-evaluation of fingerprints (drug design, chromatographic, foodomics, forensic):

model building, method development and validation of predictive models

(Hungarian research fund, K119269)

- development and validation of supervised and unsupervised pattern recognition and

regression techniques for datasets of high information content (big data)

- application of chemometric methods in food chemistry

- application of NIR spectroscopic methods in food quality assurance

- cheminformatics, comparison of similarity metrics for drug design

- development and validation of QSAR models

Presentation of research

Number of accepted publications: 12

Number of lectures held or co-authored: 20

Number of posters: 6

Spoken languages

Hungarian (native), English (fluent), Dutch (basic)

Other activities

2011-2013 Teaching Assistant at the Department of Inorganic Chemistry, University of

Debrecen

2014 Sept Research visit at Poznań University of Technology, Department of Organic

Chemistry, Poznań, Poland (1 week)

2015 Guest research period at Vrije Universiteit Amsterdam, Netherlands (3 months)

2015 Organizer, Conferentia Chemometrica 2015 Budapest

Awards, prizes, scholarships

2011-2013 Scholarship of the UD Talented Students’ Programme

2012/13 Scholarship of the Hungarian Republic

2014 Special award of the Hungarian Dietetic Association (HDA)

2015 Special award of the Hungarian Food Science Society

2015 Best poster award (Conferentia Chemometrica 2015)

2016. 1st prize lecture at 6th PhD Conference on Food Science

Number of supervised students: 2

List of publications - Anita Rácz

Papers (peer-reviewed)

1. A. RÁCZ, K. HÉBERGER, M. FODOR (2016): Quantitative determination and

classification of energy drinks using near-infrared spectroscopy.

Analytical and Bioanalytical Chemistry, Vol. 408. pp. 6403-6411. (IF=3.125)

2. H. TIMA, A. RÁCZ, ZS. GULD, CS. MOHÁCSI-FARKAS, G. KISKÓ (2016):

Deoxynivalenol, zearalenone and T-2 in grain based swine feed in Hungary.

Food Additives & Contaminants: Part B.

Doi: http://dx.doi.org/10.1080/19393210.2016.1213318 (IF=1.467)

3. F. ANDRIC, D. BAJUSZ, A. RÁCZ, S. SEGAN and K. HÉBERGER (2016):

Multivariate assessment of lipophilicity scales – computational and reversed

phase thin-layer chromatographic indices.

Journal of Pharmaceutical and Biomedical Analysis, Vol. 127. pp. 81-93.

(IF=3,169)

4. A. RÁCZ, D. BAJUSZ, M. FODOR and K. HÉBERGER (2016): Comparison of

classification methods with "n-class" receiver operating characteristic curves: A

case study of energy drinks.

Chemometrics and Intelligent Laboratory Systems, Vol. 151. pp. 34-43.

(IF=2.217)

5. D. BAJUSZ, A. RÁCZ and K. HÉBERGER (2015): Why is Tanimoto index an

appropriate choice for fingerprint-based similarity calculations?

Journal of Cheminformatics, Vol. 7:(1) paper 20. 13 p. (IF=4.547)

6. A. RÁCZ, N. PAPP, E. BALOGH, M. FODOR and K. HÉBERGER (2015):

Comparison of antioxidant capacity assays with chemometric methods.

Analytical Methods: Advancing Methods and Applications, Vol. 7. pp. 4216-

4224. (IF=1.821)

7. A. RÁCZ, A. VASS, K. HÉBERGER and M. FODOR (2015): Quantitative

determination of coenzyme Q10 from dietary supplements by FT-NIR

spectroscopy and statistical analysis.

Analytical and Bioanalytical Chemistry, Vol. 407:(10). pp. 2887-2898.

(IF=3.436)

8. A. RÁCZ, D. BAJUSZ, K. HÉBERGER (2015): Consistency of QSAR models:

Correct split of training and test sets, ranking of models and performance

parameters.

SAR and QSAR in Environmental Research, Vol. 26:(7-9). pp. 683-700.

(IF=1.596)

http://dx.doi.org/10.1080/19393210.2016.1213318

9. O.H.J. CHRISTIE, A. RÁCZ, J ELEK, K. HÉBERGER (2014): Classification

and unscrambling a class-inside-class situation by object target rotation:

Hungarian silver coins of the Árpád Dynasty, ad 997–1301.

Journal of Chemometrics, Vol. 28:(4). pp. 287-292. (IF=1.803)

10. A. RÁCZ, K. HÉBERGER, R. RAJKÓ, J. ELEK (2013): Classification of

Hungarian medieval silver coins using x-ray fluorescent spectroscopy and

multivariate data analysis.

Heritage Science, Vol. 1:(2) paper 1/1/2. 9 p.

(IF(Chemistry Central Journal)=1.663)

Papers in Hungarian:

11. RÁCZ, A. (2015): Mire jó a kemometria?

Élet és Tudomány, Vol. 70:(4). pp. 118-120.

12. RÁCZ, A., VASS, A., HÉBERGER, K., FODOR, M. (2015): Q10 tartalmú

étrendkiegészítők hatóanyagtartalmának mennyiségi meghatározása FT-NIR

spektroszkópiával.

Élelmiszer - Tudomány Technológia, Vol. 69:(2). pp. 25-32.

Book chapters

1. A. RÁCZ, D. BAJUSZ, K. HÉBERGER:

Chapter title: Cheminformatics/chemometrics in analytical chemistry

In Chemoinformatics – a textbook

(Editors: Johann Gasteiger, Thomas Engel)

WILEY, 2016 (in press)

2. D. BAJUSZ, A. RÁCZ, K. HÉBERGER:

Chapter 30010, title: Fingerprints and other molecular descriptions for database

analysis and searching – Including patent analysis

In Comprehensive Medicinal Chemistry III.

(Editors: Andy Davis, Colin Edge)

ELSEVIER, 2016 (in press)

3. D. BAJUSZ, A. RÁCZ, K. HÉBERGER:

Chapter title: Performance parameters and validation practices in QSAR

modeling

In Advances in QSAR modeling with applications in Pharmaceutical,

Chemical, Food, Agricultural and Environmental Sciences

(Editor: Kunal Roy)

SPRINGER, 2016 (in press)

Curriculum vitae

Name Dávid Bajusz

Date of birth 27 Jan. 1990

Place of birth Debrecen, Hungary

Email [email protected]

Education

2008-2011: University of Debrecen (Debrecen, Hungary), Chemistry Bsc (with honors)

Supervisor: Dr. Gábor Lente

BSc thesis: Oxidation of formate ion with periodate and osmium-tetroxide (in

Hungarian)

2011-2013: University of Debrecen (Debrecen, Hungary), Chemist MSc

Supervisor: Dr. István Komáromi

MSc thesis: Structure and function of the P2Y12 receptor: in silico studies (in

Hungarian)

Employment

2013-: Research Centre for Natural Sciences, Hungarian Academy of Sciences (Budapest,

Hungary), research assistant

Supervisor: Dr. György Miklós Keserű

Research area: discovery and development of Janus kinase inhibitors

Presentations of research

Number of accepted publications: 7

Number of lectures held or co-authored: 15

Number of posters: 9

Spoken languages

Hungarian (native), English (fluent), German (basic), Dutch (basic)

Other activities

2016 June Tutor, 8th „Curious Chemist Research Camp” for high-school students

2015 Guest research period at Vrije Universiteit Amsterdam, Netherlands (3 months)

2015 Organizer and webpage designer, Conferentia Chemometrica 2015 Budapest

2014 Sept Research visit at Poznań University of Technology, Department of Organic

Chemistry, Poznań, Poland (1 week)

2014 Organizer and webpage designer, GLISTEN Budapest 2014 Conference

2009-2013 Teaching Assistant at the Department of Inorganic and Analytical Chemistry,

University of Debrecen

2009-2013 UD Hatvani István Students’ Association, member

Awards, prizes, scholarships

2013 Pro Scientia Gold Medal

2013 Special award of the Undersecretary of Environment of the Ministry of

Agriculture (Hungary)

2013 XXXI. National Scientific Students’ Associations Conference 1st prize

(Chemistry and Chemical Industry Section, Reaction Kinetics and Catalysis

subsection, awarded lecture: Chemical reactions in the Os(VI)-Os(VIII)-

periodate-formate system)

2011 Excellent Student of the University of Debrecen award

2011 Scientific Students’ Associations Conference, UD, Chemistry Section, 1st prize

2009-2013 Scholarship of the Hungarian Republic, three times

2009-2013 Scholarship of the UD Talented Students’ Programme

Reviewing activity

New Journal of Chemistry (1)

Publications and lectures – Dávid Bajusz

Publications

1. Multivariate assessment of lipophilicity scales—computational and reversed phase thin-

layer chromatographic indices

F. Andrić, D. Bajusz, A. Rácz, S. Šegan, K.Héberger, Journal of Pharmaceutical and

Biomedical Analysis, 2016, 127, 81-93. IF(2015): 3.169

2. Discovery of subtype selective Janus kinase (JAK) inhibitors by structure-based virtual

screening

D. Bajusz, G. G. Ferenczy, G. M. Keserű, Journal of Chemical Information and

Modeling, 2016, 56 (1), 234-247. IF(2015): 3.657

3. Comparison of classification methods with “n-class” receiver operating characteristic

curves: a case study of energy drinks

A. Rácz, D. Bajusz, M. Fodor, K. Héberger, Chemometrics and Intelligent Laboratory

Systems, 2016, 151, 34-43. IF(2015): 2.217

4. Property-based characterization of kinase-like ligand space for library design and virtual

screening

D. Bajusz, G. G. Ferenczy, G. M. Keserű, Medicinal Chemistry Communications, 2015, 6,

1898-1904. IF(2015): 2.319

5. Consistency of QSAR models: Correct split of training and test sets, ranking of models

and performance parameters

A. Rácz, D. Bajusz, K. Héberger, SAR and QSAR in Environmental Research, 2015, 26,

683-700. IF(2015): 1.897

6. Why is Tanimoto index an appropriate choice for fingerprint-based similarity

calculations?

D. Bajusz, A. Rácz, K. Héberger, Journal of Cheminformatics, 2015, 7, 20. IF(2015):

3.949

7. One vs. Two Electron Oxidation with Peroxomonosulfate Ion: Reactions with Iron(II),

Vanadium(IV), Halide ions and Photoreaction with Cerium(III)

G. Lente, J. Kalmár, Zs. Baranyai, A. Kun, I. Kék, D. Bajusz, M. Takács, L. Veres, I.

Fábián, Inorganic Chemistry, 2009, 48, 1763-1773. IF(2009): 4.657

Lectures and posters

1. Discovery of novel, potent inhibitors of Janus kinase 1 with virtual screening

D. Bajusz, G. G. Ferenczy, G. M. Keserű, KeMoMo-QSAR 2016 symposium, Miskolc,

Hungary, May 12, 2016 (in Hungarian)

2. Comparison of computational and thin layer chromatographic lipophilicity indices with

chemometric methods

A. Rácz, F. Andrić, D. Bajusz, K. Héberger, KeMoMo-QSAR 2016 symposium, Miskolc,


3. How to evaluate our models? Cross-validation vs. external validation

K. Héberger, D. Bajusz, A. Rácz, Meeting of the Reaction Kinetics and Photochemistry

Working Group of the Hungarian Academy of Sciences, Mátrafüred, Hungary, Nov 5,

2015 (in Hungarian)

4. Revival of an Old Debate: Cross- vs. external validation in QSAR modeling

D. Bajusz, A. Rácz, K. Héberger, Conferentia Chemometrica 2015, Budapest, Hungary,

Sept 16, 2015

5. Large Scale Statistical Comparison of Similarity Metrics for Fingerprint-based

Calculations (poster)

A. Rácz, D. Bajusz, K. Héberger, Conferentia Chemometrica 2015, Budapest, Hungary,

Sept 13-16, 2015

6. n-class ROC Curves as Novel, Intuitive Tools for Method Comparison (poster)

A. Rácz, D. Bajusz, K. Héberger, Conferentia Chemometrica 2015, Budapest, Hungary,

Sept 13-16, 2015

7. Ensemble docking-based virtual screening reveals novel, subtype selective JAK2

inhibitors (poster)

D. Bajusz, G. G. Ferenczy, G. M. Keserű, Computer Aided Drug Desing: Gordon

Research Conference, West Dover, VT, USA, July 19-24, 2015

8. Similarity metrics under the magnifying glass: a comparative study for fingerprint-based

similarity calculations (poster)

A. Rácz, D. Bajusz, K. Héberger, Computer Aided Drug Desing: Gordon Research

Conference, West Dover, VT, USA, July 19-24, 2015

9. Property-based characterization of ATP-site kinase inhibitor space for virtual screening

(poster)

D. Bajusz, G. G. Ferenczy, G. M. Keserű, Computer Aided Drug Desing: Gordon

Research Seminar, West Dover, VT, USA, July 18-19, 2015

10. Comparison and ranking of QSAR models and performance parameters (poster)

A. Rácz, D. Bajusz, K. Héberger, Computer Aided Drug Desing: Gordon Research

Seminar, West Dover, VT, USA, July 18-19, 2015

11. Consistency of QSAR models: Correct split of training and test sets, ranking of models

and performance parameters

K. Héberger, D. Bajusz, A. Rácz, 8th International Symposium on Computational

Methods in Toxicology and Pharmacology Integrating Internet Resources, Chios, Greece,

June 23, 2015

12. Virtual screening reveals novel Janus kinase inhibitors

D. Bajusz, G. G. Ferenczy, G. M. Keserű, KeMoMo-QSAR 2015 symposium, Szeged,

Hungary, May 14, 2015

13. A multi-step virtual screening approach for the identification of novel Janus kinase

inhibitors

D. Bajusz, G. G. Ferenczy, G. M. Keserű, 5th Hungarian Schrödinger User Group

Meeting, Budapest, Hungary, Nov 25, 2014

14. On the lookout for new drug candidates: virtual screening in drug discovery (guest lecture)

D. Bajusz, Poznań University of Technology, Department of Organic Chemistry, Poznań,

Poland, Sept 18, 2014

15. Desirability function-based scoring scheme for ATP-site kinase inhibitors (poster)

D. Bajusz, G. G. Ferenczy, G. M. Keserű, EFMC-YMCS 2014: 1st EFMC Young

Medicinal Chemist Symposium, Lisbon, Portugal, Sept 12, 2014

16. Large-scale screening of public chemical databases to identify novel selective Janus

kinase inhibitors (poster)

D. Bajusz, G. G. Ferenczy, G. M. Keserű, EFMC-ISMC 2014: XXIII International

Symposium on Medicinal Chemistry, Lisbon, Portugal, Sept 7-11, 2014

17. Discovery of novel, selective Janus kinase inhibitors by virtual screening

D. Bajusz, G. G. Ferenczy, G. M. Keserű, KeMoMo-QSAR 2014 symposium, Szeged,


18. Development of a virtual screening protocol to identify Janus kinase inhibitors

D. Bajusz, G. G. Ferenczy, G. M. Keserű, Schrödinger Hungarian User Group Meeting,

Budapest, Hungary, Nov 26, 2013

19. Theoretical model and dynamics of the P2Y12 receptor

D. Bajusz, L. Muszbek, I. Komáromi, KeMoMo-QSAR 2013 symposium, Szeged, Hungary,

Apr 29-30, 2013 (in Hungarian)

20. Chemical reactions in the Os(VI)-Os(VIII)-periodate-formate system

D. Bajusz (supervisor: Dr. Gábor Lente), XXXI. National Scientific Students’ Associations

Conference, Eger, Hungary, Apr 4-6, 2013 (in Hungarian)

21. Oxidation of formate ion with periodate and osmium-tetroxide

D. Bajusz (supervisor: Dr. Gábor Lente), XXX. National Scientific Students’ Associations

Conference, Pécs, Hungary, Apr 27-29, 2011 (in Hungarian)

22. Reactions of the peroxomonosulfate ion with iodide and bromide

D. Bajusz (supervisor: Dr. Gábor Lente), XXIX. National Scientific Students’ Associations

Conference, Debrecen, Hungary, Apr 6-8, 2009 (in Hungarian)

23. Reactions of the peroxomonosulfate ion with halide ions (poster)

G. Lente, D. Bajusz, M. Takács, L. Veres, I. Fábián, 37th Inorganic Reaction Mechanisms

Group Meeting, Barcelona, Spain, Jan 9-12, 2008

24. Reactions of the peroxomonosulfate ion with halide ions

G. Lente, D. Bajusz, M. Takács, L. Veres, I. Fábián, Meeting of the Reaction Kinetics and

Photochemistry Working Group of the Hungarian Academy of Sciences, Gyöngyöstarján,

Hungary, Oct 25-26, 2007 (in Hungarian)

Name: Dr. Mojca Korošec

Position: Assistant professor in Nutrition

Address: University of Ljubljana, Biotechnical faculty, Department of Food Science and Technology,

Chair of Meat Technology and Food Assessment, Jamnikarjeva 101, SI-1000 Ljubljana,

Slovenia

phone: +386 1 3203726, e-mail: [email protected]

Mojca Korošec is assistant professor in Nutrition and Deputy Vice Dean at the Department of Food

Science and Technology at Biotechnical faculty of University of Ljubljana. She studied food science and

technology at the same faculty and obtained the PhD degree with dissertation entitled Determination of

physical and chemical parameters for verifying the honey authenticity. Her research interests are

physico-chemical and sensory analyses for assessment of the food quality, with emphasis on different

aspects of the authenticity of honey. She is a member of the IHC working group for Sensory

assessment, of the national and international panels for sensory assessment of honeys, and of

Chamber of nutritionists and dieticians of Slovenia. Her bibliography comprises over 120 scientific

and professional contributions (http://izumbib.izum.si/bibliografije/Y20161006143803-23075.html).

mailto:[email protected]

http://izumbib.izum.si/bibliografije/Y20161006143803-23075.html

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