TY  - JOUR
A1  - Burmistrova, Natalia A.
A1  - Soboleva, Polina M.
A1  - Monakhova, Yulia
T1  - Is infrared spectroscopy combined with multivariate analysis a promising tool for heparin authentication?
JF  - Journal of Pharmaceutical and Biomedical Analysis
N2  - The investigation of the possibility to determine various characteristics of powder heparin (n = 115) was carried out with infrared spectroscopy. The evaluation of heparin samples included several parameters such as purity grade, distributing company, animal source as well as heparin species (i.e. Na-heparin, Ca-heparin, and heparinoids). Multivariate analysis using principal component analysis (PCA), soft independent modelling of class analogy (SIMCA), and partial least squares – discriminant analysis (PLS-DA) were applied for the modelling of spectral data. Different pre-processing methods were applied to IR spectral data; multiplicative scatter correction (MSC) was chosen as the most relevant.

Obtained results were confirmed by nuclear magnetic resonance (NMR) spectroscopy. Good predictive ability of this approach demonstrates the potential of IR spectroscopy and chemometrics for screening of heparin quality. This approach, however, is designed as a screening tool and is not considered as a replacement for either of the methods required by USP and FDA.
KW  - IR spectroscopy
KW  - Heparin
KW  - Authenticity
KW  - Principal component analysis
KW  - Soft independent modeling of class analogy
Y1  - 2021
SN  - 0731-7085
U6  - http://dx.doi.org/10.1016/j.jpba.2020.113811
VL  - 194
IS  - Article number: 113811
PB  - Elsevier
CY  - Amsterdam
ER  - 
TY  - JOUR
A1  - Monakhova, Yulia
A1  - Soboleva, Polina M.
A1  - Fedotova, Elena S.
A1  - Musina, Kristina T.
A1  - Burmistrova, Natalia A.
T1  - Quantum chemical calculations of IR spectra of heparin disaccharide subunits
JF  - Computational and Theoretical Chemistry
N2  - Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data.
KW  - IR spectroscopy
KW  - Chemometrics
KW  - Quantum chemistry
KW  - Molecular modelling
KW  - Quality control
Y1  - 2022
SN  - 2210-271X
U6  - http://dx.doi.org/10.1016/j.comptc.2022.113891
VL  - 1217
IS  - Article number: 113891
PB  - Elsevier
CY  - New York, NY
ER  -