Claregalway, Ireland
Claregalway, Ireland

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Rodionova O.,Stocktaking | Balyklova K.S.,Stocktaking | Titova A.V.,Russian National Research Medical University | Pomerantsev A.L.,RAS Semenov Institute of Chemical Physics
Journal of Pharmaceutical and Biomedical Analysis | Year: 2014

When combating counterfeits it is equally important to recognize fakes and to avoid misclassification of genuine samples. This study presents a general approach to the problem using a newly-developed method called Data Driven Soft Independent Modeling of Class Analogy. The possibility to collect representative data for both training and validation is of great importance in classification modeling. When fakes are not available, we propose to compose the test set using the legitimate drug's analogs, manufactured by various producers. These analogs should have the identical API and a similar composition of excipients. The approach shows satisfactory results both in revealing counterfeits and in accounting for the future variability of the target class drugs. The presented case studies demonstrate that theoretically predicted misclassification errors can be successfully employed for the science-based risk assessment in drug identification. © 2014 Elsevier B.V.


Rodionova O.Y.,Stocktaking | Titova A.V.,Russian National Research Medical University | Pomerantsev A.L.,RAS Semenov Institute of Chemical Physics
TrAC - Trends in Analytical Chemistry | Year: 2016

Authentication is the process of determining whether an object is, in fact, what it is declared to be. In practice, this problem is often solved by using discriminant methods. In this paper, we explain that such techniques do a poor authentication job. The main drawback of discriminant methods is their inability of proper classification of new samples, which do not belong to any of the predefined classes. Our considerations are illustrated by a real-world example and a comparison of the results provided by the following two methods: Partial Least Squares- Discriminant Analysis, PLS-DA, and Data Driven Soft Independent Modeling of Class Analogy, DD-SIMCA. © 2016 Elsevier B.V.


Rodionova O.Ye.,Stocktaking | Balyklova K.S.,Stocktaking | Titova A.V.,Russian National Research Medical University | Pomerantsev A.L.,RAS Semenov Institute of Chemical Physics
Applied Spectroscopy | Year: 2013

When several near-infrared instruments are used in a network and a common chemometric model is applied to spectral processing, comparison of the instruments is indispensable. Direct transferability often claimed by the producers should be treated with caution. It has been found experimentally that when measurements are performed with the help of a fiber optic probe, the main source of spectral discrepancy is related to probe sensitivity in contactless measurements. Here the influence of the probe-to-object distance on the acquired spectra is analyzed in detail. Special experimental setups are proposed to isolate various strongly influencing factors and to maintain stable measurement conditions. The application of an artificial standard instead of real-world objects helps to focus on the instrument/accessory characteristics. © 2013 Society for Applied Spectroscopy.


PubMed | Stocktaking
Type: Journal Article | Journal: Applied spectroscopy | Year: 2013

When several near-infrared instruments are used in a network and a common chemometric model is applied to spectral processing, comparison of the instruments is indispensable. Direct transferability often claimed by the producers should be treated with caution. It has been found experimentally that when measurements are performed with the help of a fiber optic probe, the main source of spectral discrepancy is related to probe sensitivity in contactless measurements. Here the influence of the probe-to-object distance on the acquired spectra is analyzed in detail. Special experimental setups are proposed to isolate various strongly influencing factors and to maintain stable measurement conditions. The application of an artificial standard instead of real-world objects helps to focus on the instrument/accessory characteristics.


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