Chemometrics Group in
Semenov Federal Research Center for Chemical Physics (FRC CP RAS)

   Russian

   English

Alexey Pomerantsev and Oxana Rodionova -
 members of the group

Team

Oxana Rodionova

Alexey Pomerantsev

How to find us

Research

SIC

Nonlinear regression

Statistics

SIMCA

SBE

Fitter Add-in

Counterfeit Drugs  

PAT & QBD

Chemometrics in Excel    

Projects

Drushbametrics

WSC

Events

WSC-14

Links

RCS

ICP RAS

 

Group News

July 14, 2024

A papers was published 

S. Kucheryavskiy, O. Rodionova; A.Pomerantsev, "A comprehensive tutorial on Data‐Driven SIMCA: Theory and implementation in web", J.Chemom.,38, 3556;  2024.

 

 

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Mar 28, 2024

Two papers were published 

A.P. Pagani, G. Camargo, G.A. Ibañez, A.C. Olivieri, A.L. Pomerantsev, O.Ye. Rodionova, "Data-Driven Version of Multiway Soft Independent Modeling of Class Analogy (N-Way DD-SIMCA): Theory and Application", Anal. Chem.. 96, 4845-4853 (2024)

O.Ye. Rodionova, P. Oliveri, C. Malegori, A.L. Pomerantsev, "Chemometrics as an efficient tool for food authentication: Golden pillars for building reliable models", Trends in Food Science & Technology, 147,  104429 (2024)

 

 

 

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Mar 1, 2024

Oxana and Alexey took part in  WSC-14, Tsaghkadzor, Armenia. The following presentations were given :

A. Pomerantsev, O. Rodionova, "New concepts and methods originated from SIMCA",
O. Rodionova, A. Pomerantsev, "Chemometric support for precision and personalized medicine"

Oct 5, 2023

Two papers were published :

A.L. Pomerantsev, D.N. Vtyurina, O.Ye. Rodionova, "Limit of detection in qualitative analysis: Classification Analytical Signal approach", Microchem. J., 195, 109490 (2023)

V.B. Ivanov, E.V. Kalugina, A.L. Pomerantsev, A.V. Samoryadov, M.S. Shebanov, "Kinetic features of nonisothermal degradation of polyarylene ketones", Thermochimica Acta, 730, 179608 (2023)

 

 

 

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Sep 15, 2023

Oxana and Alexey took part in Conferentia Chemometrica, Sopron, Hungary. The following presentations were given:

A.L. Pomerantsev, O.Ye. Rodionova, "Mutter SIMCA und ihre Kinder" ,
O.Ye. Rodionova, N.I. Kurysheva, G.A. Sharova, A.L. Pomerantsev, "Chemometrics for personalized medicine"

Aug 10, 2023

A  paper was published :

N.I. Kurysheva, O.Y. Rodionova, A.L. Pomerantsev, G.A. Sharova, O. Golubnitschaja, "Machine learning–couched treatment algorithms tailored to individualized profile of patients with primary anterior chamber angle closure predisposed to the glaucomatous optic neuropathy", EPMA Journal, 14, 527 (2023)

 

 

 

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June 5, 2023

Two papers were published :

O. Rodionova, A. Pomerantsev, "Multi-block DD-SIMCA as a high-level data fusion tool", Anal. Chim. Acta, 1265, 341328 (2023)

N.I. Kurysheva, A.L. Pomerantsev, O.Y. Rodionova, G.A. Sharova, "Comparison of Lens Extraction versus Laser Iridotomy on Anterior Segment, Choroid and Intraocular Pressure in Primary Angle Closure Using Machine Learning", J. Glaucoma, 32, :e43–e55 (2023)

 

 

 

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Apr 14, 2023

A paper has been published:

N.I. Kurysheva, O.Ye. Rodionova, A.L. Pomerantsev, G.A. Sharova, "Comparative study of predictors of hypotensive efficacy of laser peripheral iridotomy and lensectomy in patients with primary anterior chamber angle closure based on machine learning methods",
Biomed. Signal Process.Control
, 85, 104884 (2023)

 

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Mar 27, 2023

Two papers were published :

S. Kucheryavskiy, O.Rodionova, A. Pomerantsev, "Procrustes cross-validation of multivariate regression models", Anal. Chim. Acta, 1255, 341096 (2023)

A.L. Pomerantsev, O.Ye. Rodionova, "Subset selection using Combined Analytical Signal", Microchem.J., 190, 108654 (2023)  

 

 

 

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Mar 1, 2023

A paper has been published:

O. Rodionova, N. Kurysheva, G. Sharova, A. Pomerantsev "Expanding the DD-SIMCA concept: A case study of precision medicine" Anal. Chim. Acta, 1250, 340958 (2023)

 

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Nov 15, 2022

Two papers were published :

N.I. Kurysheva , A.L. Pomerantsev, O.Ye. Rodionova, G.А.Sharova, "Machine Learning Methods in the Comparative Evaluation of Various Approaches to the Surgical Treatment of Primary Angle Closure", Ophthalmology in Russia. 19(3):549–556 (2022) (in Russian)

O.Ye. Rodionova, A.L. Pomerantsev, D.N. Rutledge, "Kinetic Model of Diclofenac Degradation Developed Using Multivariate Curve Resolution Method", Molecules, 27, 07904 (2022). 

 

 

 

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Oct 15, 2022

Oxana and Alexey conducted a course in Saratov on

 «Chemometrics in Excel»

Sep 28, 2022

Oxana gave an invited lecture at the  IV Congress of Russian Analysts . The topic was:

"Chemometrics in qualitative analysis"

Sep 3, 2022

Oxana and Alexey took part in 18th Chemometrics in Analytical Chemistry Conference, Rome. The following talks were presented:

S. Kucheryavskiy, O. Rodionova, A. Pomerantsev,  "Procrustes cross-validation of multivariate regression models",
O. Rodionova, N. Kurysheva, G. Sharova, A. Pomerantsev, "Expansion of the DD-SIMCA concept"

Jul 12, 2022

A paper has been published:

O.Ye. Rodionova, A.V. Titova, F.Y. Godin, K.S. Balyklova, A.L. Pomerantsev, D.N. Rutledge, "Monitoring of the natural aging of Diclofenac tablets, NIR and MIR-ATR spectroscopy coupled with chemometrics data analysis", J. Pharm. Biomed. Anal. 219, 114917 (2022)

 

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Feb 9,  2022

Alexey Pomerantsev participated in the conference "4-th Winter School of Chemometrics", Iran, with two invited lectures:

Soft independent modeling of class analogy (SIMCA)
Partial least squares-discriminant analysis (PLS-DA)

Feb 1, 2022

A paper has been published:

V. Ivanov, A. Lizunova, O. Rodionova, A. Kostrov, D. Kornyushin, A. Aybush, A. Golodyayeva, A. Efimov, V. Nadtochenko, "Aerosol Dry Printing for SERS and Photoluminescence-Active Gold Nanostructures Preparation for Detection of Traces in Dye Mixtures",  Nanomaterials  12, 448 (2022)

 

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Jul 15, 2021

A paper has been published:

O.Ye. Rodionova; A.V. Titova; N.A. Demkin; K.S. Balyklova; A.L. Pomerantsev, "Influence of the quality of capsule shell on the non-invasive monitoring of medicines using Terizidone as an example", J. Pharm. Biomed. Anal. 204, 114245 (2021)

 

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Jun 1, 2021

A paper has been published:

A.L. Pomerantsev, O.Ye Rodionova, "New trends in qualitative analysis: Performance, optimization, and validation of multi-class and soft models", Trends. Anal. Chem, 143, 116372.(2021)

 

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Apr 21, 2021

A paper has been published:

O. Rodionova, S. Kucheryavskiy, A. Pomerantsev, "Efficient tools for principal component analysis of complex data- a tutorial", Chemom.Intell.Lab.Syst, 213, 104304 (2021)

 

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Feb 2,  2021

Oxana Rodionova participated in the conference e-CHIMIOMETRIE 2021,  France, with an invited lecture:

 "Beneficial Features of Procrustes Cross Validation"

Jan 18, 2021

Two papers have been published:

A.L. Pomerantsev, O.Ye Rodionova, "Procrustes Cross-Validation of short datasets in PCA context", Talanta, 226, 122104 (2021)

M. Arif, G. Chilvers, S. Day, S.A. Naveed, M. Woolfe, O.Ye. Rodionova, A.L. Pomerantsev, O. Kracht, C. Brodie, A. Mihailova, A. Abrahim, A. Cannavan, S.D. Kelly, "Differentiating Pakistani long-grain rice grown inside and outside the accepted Basmati Himalayan geographical region using a 'one-class' multi-element chemometric model", Food Control, 123, 107827 (2021)

 

 

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Sep 01, 2020

A paper has been published:

O.Ye Rodionova, J.A. Fernandez Pierna, V. Baeten, A.L. Pomerantsev, "Chemometric non-targeted analysis for detection of soybean meal adulteration by near infrared spectroscopy", Food Control, 119, 107459 (2021)

 

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Aug 25, 2020

A paper has been published:

S. Kucheryavskiy, S. Zhilin, O. Rodionova, A. Pomerantsev, "Procrustes Cross-Validation -- A Bridge between Cross-Validation and Independent Validation Sets", Anal. Chem. 92:11842-11850 (2020)

 

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Aug 5, 2020

A paper has been published:

A.L. Pomerantsev, O.Ye. Rodionova, "Popular decision rules in SIMCA: Critical review",  J. Chemometrics, 34, e3250  (2020)

 

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June 15, 2020

A paper has been published:

Y.V. Zontov, O.Ye. Rodionova, S.V. Kucheryavskiy, A.L. Pomerantsev, "PLS-DA – A MATLAB GUI tool for hard and soft approaches to partial least squares discriminant analysis",  Chemom. Intell. Lab. Syst. 203, 104064 (2020)

 

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March 1, 2020

A paper has been published:

O.Ye. Rodionova, A.L. Pomerantsev "Chemometric tools for food fraud detection: The role of target class in nontargeted analysis, Food Chemistry, 317, 126448 (2020)

 

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February 1, 2020

A paper has been published:

O.Ye. Rodionova, A.L. Pomerantsev "Detection of Outliers in Projection-Based Modeling", Anal. Chem., 92, 2656−2664 (2020)

 

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December 7, 2019

A chapter has been published:

A.L. Pomerantsev, O.Ye. Rodionova, "3-30. Soft Independent Modeling by Class Analogy"

It is a part of  the book Comprehensive Chemometrics (Second Edition) Chemical and Biochemical Data Analysis 2020, pages 605-623

 

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November 10, 2019

A paper has been published:

M.N.H. Adenan, S. Moosa, S.A. Muhammad, A. Abrahim, Z. Jandric, M. Islam, O. Rodionova, A. Pomerantsev, B. Perston, A. Cannavan, S.D. Kelly, Z. Othman, N.A. Abdullah Salim, Z. Sharif, F. Ismail "Screening Malaysian edible bird’s nests for structural adulterants and geographical origin using Mid-Infrared – Attenuated Total Reflectance (MIRATR) spectroscopy combined with chemometric analysis by Data-Driven – Soft Independent Modelling of Class Analogy (DD-SIMCA)", Forensic Chem., 17, 100197 (2020)

 

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October 29, 2019

A paper has been published:

P.I. Monteiro, J. Sousa Santos, O.Ye Rodionova, A. Pomerantsev, E. Sidinei Chaves, N. Deliberali Rosso, D. Granato, "Chemometric authentication of Brazilian coffees based on chemical profiling",  J.Food Sc, 84, 3099-3108 (2019)

 

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October 10, 2019 г.

New papers have been published

P. Putnik, D. Granato, A. Gomes Da Cruz, O. Ye. Rodionova, A. Pomerantsev, G. Rocchetti, L. Lucini, D. Bursac Kovacevic, "Trends in chemometrics and meat products", IOP Conference Series Earth and Environmental Science 333:012016, (2019)

I. Strashnov, I. Izosimov, J.D. Gilmour, M. A. Denecke, J. Almiral, A. Cannavan, G. Chen, C. Dissanayake, I. Doroshenko, T. Elghali, E. Enston, B.R. Fernando, G. Kasozi, S. Kelly, M. Maqsood, S.A. Muhammad, C. Muryn, A.L. Pomerantsev, D.K. Singh, G. Smith, F. Taous, C. Webb, D. Williamson, Z. Xu, S. Yang, A, Zitek "A Laser Ablation Resonance Ionisation Mass Spectrometer (LA-RIMS) for detection of isotope ratios of uranium at ultra-trace concentrations from solid particles and solutions", J. Analytical Atomic Spectrometry, 34(8):1630 (2019)

 



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September, 20 2019

New papers have been published:

O.Ye. Rodionova, A.V. Titova, N.A. Demkin, K.S. Balyklova, A.L. Pomerantsev "Qualitative and quantitative analysis of counterfeit fluconazole capsules- A non-invasive approach using NIR spectroscopy and chemometrics", Talanta, 195, 662-667 (2019)

O.Ye. Rodionova, A.V. Titova, K.S. Balyklova, A.L. Pomerantsev, "Detection of counterfeit and substandard tablets using non-invasive NIR and chemometrics - A conceptual framework for a big screening system", Talanta, 205, 120150 (2019)

 



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September 19, 2019

Oxana Rodionova  participated in the 2nd Food Chemistry Conference: Shaping the Future of Food Quality, Safety, Nutrition and Health,  Spain with plenary lecture

               "Class modeling versus discrimination. In search for a tool for food authentication"

May 1-4, 2019

Oxana Rodionova and Alexey Pomerantsev participated in the Fourth International Conference on New Trends in Chemometrics and Applications (NTCA-2019), Didim-Aydin, Turkey, with invited lectures
O.Ye. Rodionova
                       "Application of NIR spectroscopy, chemometrics and VisCam instrument for detection of the ‘high quality’ counterfeit drugs"
A.L. Pomerantsev.
                        "Multi-class PLS-DA: soft and hard approaches"
Additionally, Oxana read a course
O.Ye. Rodionova.
                        "Chemometric applications in vibration spectroscopy"
 

April 29, 2019

A paper has been published:

C. Malegori, P. Oliveri, A. Pomerantsev, O. Rodionova "Conference report: The first “food and drug testing workshop” (FDT-2018), 12–14 December, Genoa, Italy", Food Chemistry 292 , 106–107 (2019)

 

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April 15-19, 2019

Course "Chemometrics in Excel" was given in  Zhejiang Academy of Agricultural Sciences (ZAAS), Hangzhou, China.

There were about 30 people from 15 Asian countries.

 

December 12-14, 2018

Oxana Rodionova and Alexey Pomerantsev took part in  "Food and Drug Testing 2018" workshop in Genoa, Italy
Two presentation were given:

"Discriminant analysis versus class modeling in authentication"

 "Detection of the ‘high quality’ falsified medicines using Viscam and NIR-based analysis"

 

November 29, 2018

A paper is published:

O.Ye. Rodionova, A.V. Titova, N.A. Demkin, K.S. Balyklova, A.L. Pomerantsev "Qualitative and quantitative analysis of counterfeit fluconazole capsules- A non-invasive approach using NIR spectroscopy and chemometrics", Talanta, 195, 662-667 (2019)   

 

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October 11, 2018

A paper is published:

R.V. Nazarenko, A.V. Irzhak, A.L. Pomerantsev, O.Ye. Rodionova, "Confocal Raman spectroscopy and multivariate data analysis for evaluation of spermatozoa with normal and abnormal morphology. A feasibility study"  Chemom. Intell. Lab. Syst. 182, 172-179 (2018)  

 

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September 13, 2018

A paper is published:

G. Brereton, J. Jansen, J. Lopes, F. Marini, A. Pomerantsev, O. Rodionova, J.M. Roger, B. Walczak, R.Tauler, "Chemometrics in analytical chemistry—part II: modeling, validation, and applications", Anal Bioanal Chem , 410 (26): 6691–6704 (2018)  

 

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August 30, 2018

A paper is published:

A.L. Pomerantsev, O.Ye. Rodionova, "Multiclass partial least squares discriminant analysis: Taking the right way — A critical tutorial", J. Chemometrics, 32(8): e3030 (2018)  

 

May 5, 2018

A paper is published:

D. Granato , P. Putnik , D.B. Kovacevic, J.S.V. Calado, R.S. Rocha, A.G. Da Cruz , B. Jarvis, O.Ye Rodionova, A. Pomerantsev, "Trends in Chemometrics: Food Authentication, Microbiology, and Effects of Processing", Comp Rev Food Sc Food Saf, 17: 663-677 (2018)  

 

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May 1, 2018

Alexey's book Chemometrics in Excel is published in Chinese

Excel中的化学计量学 (简体中文) 平装 [俄] 阿列克谢 L. 波莫兰采夫 (作者) ISBN: 9787122310996, 712231099X
Chemometrics in Excel (Simplified Chinese), Chemical Industry Press, Beijing Shi, 2018, 286 pages

 

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March 25, 2018

A paper is published:

O.Ye. Rodionova, K.S. Balyklova, A.V. Titova, A.L. Pomerantsev, "Application of NIR spectroscopy and chemometrics for revealing of the ‘high quality fakes’ among the medicines", Forensic Chemistry, 8, 82-89 (2018)  

 

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March 2, 2018

Alexey Pomerantsev and Oxana Rodionova finished their service for Russian Chemometrics Society

The new chair was elected -  prof. Dmitry Kirsanov from Saint Petersburg University. New secretary will be announced latter.

February 20, 2018

  Addition items of the book

    A.L. Pomerantsev, Chemometrics in Excel: tutorial,  Tomsk, TPU, 2014, 435 pages, (ISBN 978-5-4387-0374-7), In Russian

  are available.

December 11-15, 2017

Course "Chemometrics in Excel" was given for given for the specialists of the Chinese Academy of Agricultural Sciences (CAAS).

About 20 persons from different institutes and universities participated.

November 19-23, 2017

Oxana Rodionova and Alexey Pomerantsev took part in "I International Caparica Conference in Translational Forensics" in Lisbon, Portugal
Two presentation were given:

"Recognition of patterns in pattern recognition"

"Recognition of the ‘high quality forgeries’ among the medicines: application of NIR spectroscopy and chemometrics"

 

October 10, 2017

A paper has been published:

R.G. Brereton, J. Jansen, J. Lopes, F. Marini, A. Pomerantsev, O. Rodionova, J.M. Roger, B. Walczak, R. Tauler, "Chemometrics in analytical chemistry—part I: history, experimental design and data analysis tools",  Anal Bioanal Chem 409, 5891–5899 (2017)  

 

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August 1, 2017

Two papers are published:

A.L. Pomerantsev, O.Ye. Rodionova, A.N. Skvortsov "Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films", Appl. Spectrosc., 71(8), 1760-1772 (2017)

A.L. Pomerantsev, O.Ye. Rodionova, A.N. Skvortsov "Diffuse Reflectance Spectroscopy of Hidden Objects. Part II: Recovery of a Target Spectrum", Appl. Spectrosc., 71(8),1773-1784 (2017)

 



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May 23, 2017

A paper has been published:

Y.V. Zontov, O.Ye. Rodionova, S.V. Kucheryavskiy, A.L. Pomerantsev, "DD-SIMCA – A MATLAB GUI tool for data driven SIMCA approach",  Chemom. Intell. Lab. Syst. 167, 23-28 (2017)  

 

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May 15-19, 2017

Oxana Rodionova and Alexey Pomerantsev took part in the first Research Coordination Meeting  on the project “Field-deployable analytical methods to assess the authenticity, safety and quality of food” (D52040 and G42007) in IAEA Headquarters, Vienna.
The talk title

A.L. Pomerantsev, O.Ye. Rodionova "Elaboration of a set of strategies and end-user software application tools for solving food authentication/quality assessment problems using multivariate analytical signals and chemometrics (G42007)"

February 1, 2017

A paper has been published:

A.L. Pomerantsev, A.V. Kutsenova, O.Ye. Rodionova, "Kinetic Analysis of Nonisothermal Solid-State Reactions. Multi-stage Modeling without Assumptions on the Reaction Mechanism", Phys. Chem. Chem. Phys., 19,3606-3615 (2017)

 

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December 15, 2016

Chemometrics Workshop was held in Vienna University of Technology in the laboratory CSTAT  of Institut fur Stochastik und Wirtschaftsmathematik
(Ao.Univ.-Prof. DI Dr. Peter Filzmoser)

Two lectures have been given:

Alexey Pomerantsev "SIMCA: Forty years but still grows"
Oxana Rodionova  "Chemometrics in Russia"/

December 12-14, 2016

Course "Chemometrics in Excel" was given for given for the specialists of the FAO/IAEA Agriculture and Biotechnology Laboratories.

10 persons from 6 countries participated.

December 1, 2016

A paper has been published:

M. Fidelis, J.S. Santos, A.L. Kincheski Coelho, O.Ye. Rodionova, A. Pomerantsev, D. Granato "Authentication of juices from antioxidant and chemical perspectives: A feasibility quality control study using chemometrics", Food Control, 73 ,796-805 (2017) 

 

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October 20, 2016

A paper has been published:

O.Ye. Rodionova, P. Oliveri, A.L. Pomerantsev, "Rigorous and compliant approaches to one-class classification", Chemom. Intell. Lab. Syst. 159, 89-96 (2016) 

 

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August 18, 2016

A paper has been published:

Y.V. Zontov, K.S. Balyklova, A.V. Titova, O.Ye. Rodionova, A.L. Pomerantsev, "Chemometric aided NIR portable instrument for rapid assessment of medicine quality", J.Pharm. Biomed. Anal., 131, 87-93 (2016) 

 

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June 10, 2016

Alexey Pomerantsev has participated as keynote speaker at XVI conference Chemometrics in Analytical Chemistry (CAC-2016), Barcelona, June 6-10 2016 .
The lecture title

"Spectroscopy undercover: investigation of hidden objects"

February 1, 2016

A paper has been published:

O.Ye. Rodionova,  A.V. Titova, A.L. Pomerantsev, "Discriminant analysis is an inappropriate method of authentication", Trends Anal. Chem., 78 (4), 17-22 (2016) 

 

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January 1, 2016

Two papers are published:

O. Ye. Rodionova, A. L. Pomerantsev "Application of the Curve Resolution Method to the Preprocessing Spectral Data in Two-layer Systems", J.Anal.Chem.,71, 56–61 (2016)

O.Ye. Rodionova, A.L. Pomerantsev "Non-linear Multivariate Curve Resolution Applied to Spectrophotometric Determination of Cerium(III) in Aqueous Nitric Acid Solutions for Process Control", Anal. Methods, 8, 435-444 (2016)

 

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November 1, 2015

The XIII Edition of National Pharmacopeia of Russian Federation has been published. It contains new General Chapter .1.2.1.1.0001.15 

O.E. Rodionova, A.V. Titova, at al.  “Near Infrared Spectrometry”,  pp 350-362   (in Russian)

 

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September 1, 2015

Oxana Rodionova participated in the APEC "Training Program Workshop on Global Medical Product Integrity and Supply Chain Security" held in Cebu, Philippines.
Presentation
 
                      Anna Titova , Oxana Rodionova  "Mobile laboratory. Russian experience"

June 20, 2015

Oxana Rodionova and Alexey Pomerantsev participated in the 13th Scandinavian Symposium on Chemometrics (SSC13), held in Chia, Sardinia, Italy with presentations:
O.Ye. Rodionova, A.L. Pomerantsev
                               "Chemometric Aid for Low Resolution Instruments"
A.L. Pomerantsev, O.Ye. Rodionova
                              "Abnormal View of Linearity"
  

March 25, 2015

A paper has been published 

O.Ye. Rodionova, T.I. Tikhomirova, A.L. Pomerantsev "Spectrophotometric Determination of Rare Earth Elements in Aqueous Nitric Acid Solutions for Process Control",  Anal. Chim. Acta ,869: 59-67 (2015)

 

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February 14, 2015

Oxana Rodionova participated in the 2nd International Conference on Perspectives in Chemometrics (ICOPIC 2015) held in Chennai, India with an invited lecture :
                               "How do Near Infrared Spectroscopy (NIR) and Chemometrics Help in Pharmaceutical Applications? "
  

October 25, 2014

A paper has been published 

AA.L. Pomerantsev, Yuri V. Zontov, O.Ye. Rodionova "Nonlinear multivariate curve resolution alternating least squares (NL-MCR-ALS)", J. Chemometrics, 28/strong>: 740–748 (2014)

 

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June 20, 2014

A book has been published

A.L. Pomerantsev, Chemometrics in Excel, Wiley, 336 pages, 2014 , ISBN: 978-1-118-60535-6

 

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June 17, 2014

OOxana Rodionova and Alexey Pomerantsev participated in the 14-th International Conference on Chemometrics in Analytical Chemistry (CAC-2014), held in Richmond VA, USA with presentations:
O.Ye. Rodionova, Y.V. Zontov, A.L. Pomerantsev (oral)
                               "MCR calibration vs. PLS calibration. Analysis of spectrophotometry data"
A.L. Pomerantsev, O.Ye. Rodionova (poster)
                              "SIMCA as a one-class classifier "
  

June 1, 2014

Two papers are published:

A.L. Pomerantsev, O.Ye. Rodionova, "On the type II error in SIMCA method",  J. Chemometrics, 28, 518-522 (2014)

O.Ye. Rodionova, K.S. Balyklova, A.V. Titova, A.L. Pomerantsev "Quantitative risk assessment in classification of drugs with identical API content",  J. Pharm. Biomed. Anal. 98, 186-192 (2014)

 

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May 11, 2014

A paper has been published 

A.L. Pomerantsev, O.Ye. Rodionova, "Concept and role of extreme objects in PCA/SIMCA",  J. Chemometrics, 28, 429–438 (2014)

 

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February 20, 2014

A book has been published

A.L. Pomerantsev, Chemometrics in Excel: tutorial,  Tomsk, TPU, 2014, 435 pages, (ISBN 978-5-4387-0374-7), In Russian

December 11, 2013

A paper has been published 

O.Ye. Rodionova, K.S. Balyklova, A.V. Titova, A.L. Pomerantsev "The Influence of Fiber-Probe Accessories Application on the Results of Near-Infrared (NIR) Measurements", Appl. Spectrosc., 67(12), 1401-1407 (2013)

 

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November 1, 2013

Oxana Rodionova and Alexey Pomerantsev participated in Second International Conference on New Trends in Chemometrics and Applications (NTCA-2013),  faculty of Pharmacy of Ankara University, Turkey, with invited lectures
O.Ye. Rodionova.
                               "Data Driven Method For Intact Tablets’ Recognition"
A.L. Pomerantsev.
                              "SIMCA Revised: A Dual Data Driven Approach "
Additionally, Oxana gave a course
 "Chemometrics Add-in: Multivariate Data Analysis in Excel"

June 10, 2013

Oxana Rodionova participated in 16th International Conference on Near Infrared Spectroscopy (ICNIRS) took part in La Grande-Motte, France.
Two posters have been presented:
O.Ye. Rodionova, N.G. Izmaylova, K.S. Balyklova, A.V. Titova, A.L. Pomerantsev
              "Feasibility of 3D-SIMCA application for explorative analysis and classification of drugs with identical API content"
N.G. Izmaylova, O.Ye. Rodionova, K.S. Balyklova, A.V.Titova
              "Distinctive features of NIR measurements with a fiber-optic probe"

October 26, 2012

Oxana Rodionova and Alexey Pomerantsev visited Mining and Chemical Combine in town Zheleznogorsk, Krasnoyarsk Krai and participated in the conference "Spent Nuclear Fuel in Russia".
The lecture "Modern methods of process control" has been presented.

October 20, 2012

Alexey Pomerantsev visited Sofia University "St. Kliment Ohridski" and gave the course "Chemometrics in Excel"  for the students of Faculty of Chemistry and Pharmacy

The lecture "PAT solutions for pharmaceutical industry" was presented for the faculty staff.

October 1, 2012

Oxana Rodionova visited China as a member of official  delegation from Federal Service on Surveillance  in Healthcare (Roszdravnadzor.) 

July 1, 2012

Alexey Pomerantsev participated in the 13-th International Conference on Chemometrics in Analytical Chemistry (CAC-2012), held in Budapest, Hungary with an invited lecture

A.L.Pomerantsev, O.Ye. Rodionova "Use and abuse of robust PCA" 

June 23, 2011

A review has been published 

A.L. Pomerantsev, O.Ye. Rodionova, "Process analytical technology: a critical view of the chemometricians ", J. Chemometrics, 26, 299-310 (2012)

 

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December 8, 2011

Oxana Rodionova  participated in workshop"Drug quality control using the methods of express-diagnostics" with a lecture:
O.Ye. Rodionova, A.L. Pomerantsev "Peculiarities of application NIR spectroscopy for express-control of quality of medicines"  

October 26, 2011

A paper has been published 

A.L. Pomerantsev, O.Ye. Rodionova, M. Melichar, A.J. Wigmore, A. Bogomolov "In-line prediction of drug release profiles for pH-sensitive coated pellets " Analyst, 136 (22), 4830 - 4838 (2011)

 

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October 11, 2011

Oxana Rodionova and Alexey Pomerantsev participated in the First International Conference on New Trends in Chemometrics and Applications (NTCA-2011), took place in Side, Antalya, Turkey, 8-11 October 2011
Two invited lectures have been given

A.L. Pomerantsev "PAT solutions for pharmaceutical industry "
O.Ye. Rodionova "NIR based approach for counterfeit drugs’ detection " 

October 3, 2011

Alexey Pomerantsev presented a lecture in Bashkir State University at school-conference for students and young scientists "Basic mathematics and its applications in natural sciences".
Lecture topic "Multivariate Curve Resolution"  

September 18, 2011

Oxana Rodionova  participated in the 16th European  Conference on Analytical Chemistry  (EuroAnalysis 16) held in Belgrade, Serbia with lecture
O.Ye. Rodionova, A.L. Pomerantsev "Near Infrared Spectroscopy as a Challenging Analytical Tool "  

April 13, 2011

Alexey Pomerantsev participated in International Conference on Perspectives in Chemometrics (ICOPIC 2011) held in Chennai, India as an invited speaker with lecture
A.L. Pomerantsev "PAT solutions for pharmaceutical industry"  

October 21, 2010

Oxana Rodionova and Alexey Pomerantsev participated in the 11-th International Conference on Chemometrics in Analytical Chemistry (CAC-2010) held in Antwerp, Belgium.
Three presentation have been made
A.L. Pomerantsev, O.Ye. Rodionova, M. Melichar, A.J. Wigmore and A. Bogomolov "In-line prediction of drug release profile for pH-sensitive coated pellets"
O.Ye. Rodionova, A.L. Pomerantsev, L.P. Houmøller, A.V. Shpak and O.A. Shpigun "Comparison of NIR non-invasive detection of counterfeited ampoules with wet chemistry analysis"
A.N. Skvortsov, A.L. Pomerantsev "Rotation ambiguities and convergence of the iterative self-modelling MCR methods for the non-negative constraints " 

Kurt Warmuza, Oxana & Alexey
photo
B. Walszak

August 15, 2010

A paper has been published 

O.Ye. Rodionova, A.L. Pomerantsev, "NIR based approach to counterfeit-drug detection" Trends Anal. Chem., 29 (8), 781-938 (2010)

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Data

July 17, 2010

A paper has been published 

A.L. Pomerantsev, O.Ye. Rodionova, "Chemometric view on “comprehensive chemometrics”" Chemom. Intell. Lab.Syst., 103 (1), 19-24 (2010)

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June 28, 2010

Chemometrics Workshop - Wien 2010 was held in Vienna University of Technology in the laboratory for chemometrics (prof. Kurt Varmuza)

Three presentations have been given:

O.Ye. Rodionova  Application of NIR for counterfeit drug detection. Another proof that chemometrics is usable: NIR confirmed by HPLC-DAD-MS and CE-UV 
A.L. Pomerantsev PAT solution to the drug release prediction 
A.L. Pomerantsev Chemometrics in Excel

June 22-23, 2010

Course "Chemometrics in Excel" was given in the frame of the 5th International Symposium on Computer Applications and Chemometrics in Analytical Chemistry (SCAC2010).

15 persons from 7 countries participated.

June 20, 2010

A paper has been published

O.Ye. Rodionova, A.L. Pomerantsev, L. Houmuller, A.V.Shpak, O.A. Shpigun " Noninvasive detection of counterfeited ampoules of dexamethasone using NIR with confirmation by HPLC-DAD-MS and CE-UV methods " Anal Bioanal Chem  397, 1927–1935 (2010)

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February 15, 2010

Course "Chemometrics in Excel" was given in St Petersburg Technol. University of Plant Polymers before WSC-7 symposium.

5 persons from 3 countries participated.

September 19, 2009

In university Sapienza (Rome) was held a discussion on preparations to the next call of international TEMPUS programme.

There were the useful and pleasant talks with Federico Marini, who is the project co-ordinator.

May 18, 2009

Lappeenranta Technical university held the concluding meeting within the project "Distance Learning Course in Chemometrics for Technological and Natural-Science Mastership Education".

The meeting includes a one-day workshop on Chemometrics and the classes on "Chemometrics in Excel" where  a novel software Chemometrics Add-In has been presented 

The project is completed.    

May 7, 2009.

A paper has been published in the special issue of ACA, with contributions from CAC-2008:

O.Ye. Rodionova, Ya.V. Sokovikov, A.L. Pomerantsev " Quality control of packed raw materials in pharmaceutical industry" Analytica Chimica Acta , 642(1-2),  222-227 (2009) 

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May 6, 2009

Two papers have been published in the special  WSC-6 issue of  ChemoLab: 

I.A. Starovoitova, V.G. Khozin, L.A. Abdrakhmanova, O.Ye. Rodionova, A.L. Pomerantsev "Application of nonlinear PCR for optimization of hybrid binder used in construction materials", Chemom. Intell. Lab.Syst., 97 (1), 46-51 (2009) 

O.Ye. Rodionova, A.L. Pomerantsev "Simple view on Simple Interval Calculation (SIC) method"  Chemom. Intell. Lab.Syst., 97 (1), 64-76 (2009)

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March 19, 2009 

Oxana Rodionova visited Institute for Transuranium Elements in Karlsruhe  and took part in  ESARDA  workshop "Impurity measurements in Uranium samples".  

The presentation 

         Application of chemometric methods for evaluation of the trace element analysis
  
has been given
    

February 14, 2009 

S. Petersburg University of Plant Polymers held the second meeting within the project "Distance Learning Course in Chemometrics for Technological and Natural-Science Mastership Education".

The meeting consisted of a one-day conference "Methodological Aspects of Chemometrics Teaching in Europe including Russia" and a workshop "Chemometrics in Excel" that was dedicated to the a novel software Chemometrics Add-In designed for education of multivariate data analysis .

The next meeting will be held in Lappeenranta, in May 2009.
    

December 8, 2008

Alexey Pomerantsev and Oxana Rodionova took part in the First Symposium of South African Chemometrics Society  (Stellenbosch University). Thefollowing presentations were given:

    Alexey Pomerantsev "Acceptance areas for multivariate statistical process control and classification"
    Oxana Rodionova "Two-stage approach for quality control of packed raw materials" 
    Alfred Suleimanov "Application of multivariate analysis for prediction of polymer materials durability"

Additionally two workshops "Chemometrics in Excel" have been conducted - in Stellenbosch and in  UNISA (Pretoria). 
Alexey gave a lecture "Distance Learning Course in Chemometrics for Technological and Natural-Science Mastership Education" in UNISA.

November 30, 2008

Two papers have been published in the special  SSC-10 issue of  J. Chemometrics: 

Alexey L. Pomerantsev "Acceptance areas for multivariate classification derived by projection methods", J. Chemometrics,  22,  601-609 (2008) 

 Oxana Y. Rodionova, Alexey L. Pomerantsev "Subset selection strategy", J. Chemometrics,  22, 674-685 (2008)

 

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October 23,2008

Two-days course on chemometrics took place in the training unit of the Perm petroleum refinery "LUKOIL-Permnefteorgsintez". 
The course goal was education of the methods applied for calibration of the laboratory analyzer Guided Wave.

October 10, 2008

Alexey Pomerantsev participated in the All-Russia conference of young scientists on mathematical and quantum chemistry took place in the Bashkir State University (Ufa city).
Invited lecture on topic "Multivariate Statistical Process Control" was given.

October 3, 2008

The first, kick-off workshop within the project "Distance Learning Course in Chemometrics for Technological and Natural-Science Mastership Education" took place in Aalborg University Esbjerg (Denmark). The project, supported by Nordic Consuls of Ministers, is mainly devoted to development of new chemometric mastership program with emphasis on distance and virtual learning.
The following scientists took part in the workshop: Nadezhda Khodyreva, Oleg Yanush and Tatiana Markova  (St. Petersburg Technological University of Plant Polymers),   Satu-Pia Reinikainen and Jarno Kohonen (Lappeenranta University of Technology), Sergey Kucheryavskiy (Aalborg University Esbjerg), Alexey Pomerantsev and Oxana Rodionova (Semenov Institute of Chemical Physics).
The plans to create a network for collecting and exchanging information on the distance and virtual learning have been discussed.
The next meeting will take place in St. Petersburg, in February 2009

September 1,  2008

Oxana Rodionova became a member of the Editorial Board of  Journal of  Chemometrics.

August 10,  2008

Oxana Rodionova spend two weeks in Wien working as an invited expert in IAEA - International Atomic Energy Agency 
The IAEA specialists are interested in implementation of new approach to SIMCA classification and will used this chemometric method in solving their problems.

July 7, 2008

Oxana Rodionova and Alexey Pomerantsev participated in the 11-th International Conference on Chemometrics in Analytical Chemistry (CAC-2008), held in Montpellier, France 
Three presentations were made: 
              A.L. Pomerantsev "Acceptance areas in SIMCA method"
              O.Ye. Rodionova, Ya.V. Sokovikov, A.L. Pomerantsev "Quality control of packed raw materials in pharmaceutical industry"
              O.Ye. Rodionova, A.L. Pomerantsev "Early experience in the NIR-based detection of counterfeit drugs"                

October 17, 2007

Oxana Rodionova has defended a Full Doctor thesis "Interval approach to the analysis of  large physical and chemical data". .Specialty is Doctor of Science in Chemical Physics.
Special Council of Institute of Chemical Physics RAS 
Opponents:
                                          prof. Stanislav Razumovskiy 
                                          prof. Vasily  Dement'ev
                                          prof. Semen Spivak

August 15, 2007

Three papers have been published in the special WSC-5 issue of  ChemoLab 

K.H. Esbensen, O.Ye. Rodionova, "Foreword — Chemometrics in Russia: The first five-year plan fulfilled", Chemom. Intell. Lab.Syst., 88 (1), 1-2 (2007)

E.V. Mikhailov, O.V. Tupicina, D.E. Bykov, K.L. Chertes, O.Ye. Rodionova, and A.L. Pomerantsev "Ecological assessment of landfills with multivariate analysis — A feasibility study", Chemom. Intell. Lab.Syst., 88 (1), 3-10 (2007)

A. Hoskuldsson, O. Rodionova and A. Pomerantsev "Path modeling and process control" Chemom. Intell. Lab.Syst., 88 (1), 84-99 (2007)

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July 18, 2007

Oxana Rodionova, Kim Esbensen and Alexey Pomerantsev visited Dusseldorf  (Germany). Two days workshop on chemometrics was conducted at Henkel company
The workshop was opened with two lectures
:
       K.H. Esbemsen -- Introduction to chemometrics. 
      A.L. Pomerantsev  -- Chemometrics is a key to
success

The workshop was concluded by the hands-on classes with a training in  SIMCA-P software

June 8, 2007

Now the SIC method is implemented in MATLAB script-language. The program includes two main modules: SIC_result and SIC_OSP, named in accordance with their basic functionality. The SIC_result module calculates the estimation of the maximum error deviation Beta and SIC intervals, using the calibration and test datasets, provided by the user. The SIC_OSP module employs the output of the SIC_result procedure for calculation of the SIC-Residuals,  SIC-Leverages and construction of the Object Status Plot. The program author is a graduate student Yury Zontov.

April 8, 2007

Oxana Rodionova and Alexey Pomerantsev visited Omsk (Western Siberia). Two days courses on chemometrics were given in Omsk State University. Furthermore two workshops were conducted. The topics were as follows:
       A. Pomerantsev -- Process analytical technology. 
       O. Rodionova   --  Interval based approach to linear calibration. Simple Interval Calculation method

 In the picture are Oxana, Alexey and the people from Omsk SU

March 21, 2007

Two lectures were given at the department of analytical chemistry of Moscow State University. They were dedicated to the concept of hidden (latent) variables in chemical analysis.  
                         A. Pomerantsev  --  Part I. Qualitative analysis 
                          O. Rodionova    --   Part II. Quantitative analysis

March 12, 2007

Oxana Rodionova and Alexey Pomerantsev visited Germany. Two lectures have been given at the Technische Universitat Braunschweig:
                        A. Pomerantsev -- A kinetic approach to the landfill exploration. 
                        O. Rodionova   -- A chemometric approach to the landfill exploration

In the picture are Alexey and the BU people (left to right) Andreas Haarstrick  and Kaj Münnich. 

November 17, 2006

During XXXI Annual session of Science Council on Analytical Chemistry RAS two lectures were given 
        A. Pomerantsev -- Qualitative analysis: exploration, classification and discrimination (multivariate approach)
         O. Rodionova   -- Quantitative analysis: calibration (multivariate approach)

August 24, 2006

The training course of Eugeny Mikhailov is over and he returned back to Samara State Technological University. Jenya worked in the group for one year, starting in September 2005. During this time he has came to much: he presented a talk at WSC-5, sent a paper to ChemLab, and wrote two more papers, which are to be presented in the journals.

He has exerted himself a good fellow, a conscientious and diligent student.  We wish good luck to Jenya.

August 10, 2006

A paper has been published

A.L. Pomerantsev, O.Ye. Rodionova, "Construction of a Multivariate Calibration by the Simple Interval Calculation Method", Zh. Anal. Khim, 61, 952-966 (2006)

The translation is awful. 

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July 22, 2006

Oxana Rodionova and Alexey Pomerantsev visited the United Kingdom. There was a workshop on the Counterfeit Drugs Detection program. It was conducted by the Laboratory of NIR Spectroscopy PerkinElmer Life and Analytical Sciences(Seer Green, UK) during July 17-21. 

In the picture are the PE people (left to right) Fausto Aldrighetti, Gavin Aston, and Jerry Sellors. 

July 20, 2006

A paper has been published

A.L.Pomerantsev, O.Ye. Rodionova, "Two Approaches to Kinetic Analysis Applied to the Prediction of Antioxidant Activity" Kinetics and Catalysis, 47, 537-548 (2006)

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July 5, 2006

Oxana Rodionova and Alexey Pomerantsev took part in the conference "Interval 2006", Petergof, Russia

Oxana presented a talk "Analysis of large chemical data sets under interval non-statistical error",

In the picture are the participants of the conference

June 27, 2006

Oxana Rodionova and Alexey Pomerantsev  took part in the conference "International Congress on Analytical Sciences" (ICAS-2006, Moscow). The following talks have been presented

A.P. Arzamastsev, V.L. Dorofeyev, D.V. Dolbnev, L.Houmoller, O.Ye. Rodionova "Analytical methods for rapid counterfeit drug detection"

A.L. Pomerantsev, O.Ye. Rodionova "Simple Interval Calculation and object status classification"

A.L. Pomerantsev, O.Ye. Rodionova "Application of simple interval calculation method for representative subset selection"

June 14, 2006

A paper has been published

O.Ye. Rodionova, A.L. Pomerantsev "Chemometrics: achievements and prospects", Russ. Chem. Rev, 75 (4), 302-321 (2006)

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March 31, 2006

A paper has been published

A.L. Pomerantsev, O.Ye. Rodionova, A. Höskuldsson, "Process control and optimization with simple interval calculation method", Chemom. Intell. Lab.Syst., 81 (2), 165-179 (2006)

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January 10, 2006

Alexey Pomerantsev became a member of the Editorial Board of Chemometrics and Intelligent Laboratory Systems journal.

November 7, 2005

Alexey Pomerantsev had a short visit to European Molecular Laboratory (EMBL) in Hamburg, Germany and gave a lecture on the topic "Introduction to Chemometrics. Basics and Applications"

In the picture are Alexey and Sasha Popov from EMBL

August 30, 2005

Two papers have been published

O.Ye. Rodionova, L.P. Houmøller, A.L. Pomerantsev, P. Geladi, J. Burger, V.L. Dorofeyev, A.P. Arzamastsev "NIR spectrometry for counterfeit drug detection", Anal. Chim. Acta, 549, 151-158 (2005)

and

A.L. Pomerantsev, O.Ye. Rodionova, "Hard and soft methods for prediction of antioxidants' activity based on the DSC measurements", Chemom. Intell. Lab.Syst., 79 (1-2), 73-83 (2005)

 

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June 30, 2005

Oxana Rodionova and Alexey Pomerantsev visited Samara State Technological University. Two lectures have been given  "Multivariate Statistical Process Control(MSPC)" and "Introduction to Chemometrics". 

The next Winter Symposium on Chemometrics (WSC-5) will be held in Samara. Plans and preparations were discussed with the chair (prof. Dmitry Bykov) and the secretary (Natasha Rumina) of organizing committee. See them (with Oxana) in picture.

May 30, 2005

A paper has been published in the Kinetics and Catalysis journal

O.E. Rodionova, A. L. Pomerantsev "Estimating the Parameters of the Arrhenius Equation",  Kinetics and Catalysis, 46, (3), 2005, 305–308.

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March 18, 2005

Two papers have been published in the Journal Applied Polymer Science

O. Y. Rodionova, A. L. Pomerantsev "Prediction of Rubber Stability by Accelerated Aging Test Modeling", J Appl Polym Sci, 95(5) 1275-1284, (2005)

A. L. Pomerantsev "Phenomenological modeling of anomalous diffusion in polymers", J Appl Polym Sci, 96(4) 1102 - 1114, (2005)

as well as a long-awaited paper about the SIC-method in the  Journal of Chemometrics

O. Ye. Rodionova, K. H. Esbensen, and A.L. Pomerantsev, "Application of SIC (Simple Interval Calculation) for object status classification and outlier detection - comparison with PLS/PCR", J. Chemometrics, 18 , 402-413 ( 2004)

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March 15, 2005

Oxana Rodionova and Alexey Pomerantsev were visiting Vietnam for 2 weeks.

 Lectures and workshops on the topic "Hard and Soft Methods of Data Modeling" have been given in the Russian-Vietnamese Tropical Center" 

March10, 2005

Nova Science Publishers announced ordering of the book of the  WSC-3 Proceedings

                                                 Progress in Chemometrics Research

 

We would like to hear from you. You can contact us by rcs@chph.ras.ru


 Last update 14.07.24