title: Chemometric aided NIR portable instrument for rapid assessment of medicine quality.
abstract: The progress in instrumentation technology has led to miniaturization of NIR instruments. Fast systems that contain no moving parts were developed to be used in the field, warehouses, drugstores, etc. At the same time, in general these portable/handheld spectrometers have a lower spectral resolution and a narrower spectral region than stationary ones. Vendors of portable instruments supply their equipment with special software for spectra processing, which aims at simplifying the analyst's work to the highest degree possible. Often such software is not fully capable of solving complex problems. In application to a real-world problem of counterfeit drug detection we demonstrate that even impaired spectral data do carry information sufficient for drug authentication. The chemometrics aided approach helps to extract this information and thus to extend the applicability of miniaturized NIR instruments. MicroPhazir-RX NIR spectrometer is used as an example of a portable instrument. The data driven soft independent modeling of class analogy (DD-SIMCA) method is employed for data processing. A representative set of tablets of a calcium channel blocker from 6 different manufacturers is used to illustrate the proposed approach. It is shown that the DD-SIMCA approach yields a better result than the basic method provided by the instrument vendor.
authors.affiliation: National Research University Higher School of Economics (HSE), Myasnitskaya Str. 20, 101000 Moscow, Russia. Electronic address: yury.zontov@gmail.com.
authors.forename: Y V
authors.initials: YV
authors.lastname: Zontov
authors.affiliation: I.M. Sechenov First Moscow State Medical University, Trubetskaya Str. 8. b.2, 119991 Moscow, Russia.
authors.forename: K S
authors.initials: KS
authors.lastname: Balyklova
authors.affiliation: Pirogov Russian National Research Medical University, Ostrovityanova Str. 1, 117997 Moscow, Russia.
authors.forename: A V
authors.initials: AV
authors.lastname: Titova
authors.affiliation: N.N. Semenov Institute of Chemical Physics RAS, Kosygin 4, 119991 Moscow, Russia.
authors.forename: O Ye
authors.initials: OY
authors.lastname: Rodionova
authors.affiliation: N.N. Semenov Institute of Chemical Physics RAS, Kosygin 4, 119991 Moscow, Russia.
authors.forename: A L
authors.initials: AL
authors.lastname: Pomerantsev
mesh_terms: D058110:Counterfeit Drugs / Q000032:analysis*; D063731:Mobile Applications; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000592:standards*; D019265:Spectroscopy, Near-Infrared / Q000295:instrumentation / Q000379:methods*; D013997:Time Factors
chemical_list: D058110:Counterfeit Drugs; D004364:Pharmaceutical Preparations
keywords: Counterfeit drug detection; Data driven soft independent modeling of class analogy; Handheld near-infrared spectrometer