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  - 
TY  - CHAP
A1  - Arndt, Tobias
A1  - Conzen, Max
A1  - Elsen, Ingo
A1  - Ferrein, Alexander
A1  - Galla, Oskar
A1  - Köse, Hakan
A1  - Schiffer, Stefan
A1  - Tschesche, Matteo
T1  - Anomaly detection in the metal-textile industry for the reduction of the cognitive load of quality control workers
T2  - PETRA '23: Proceedings of the 16th International Conference on PErvasive Technologies Related to Assistive Environments
N2  - This paper presents an approach for reducing the cognitive load for humans working in quality control (QC) for production processes that adhere to the 6σ -methodology. While 100% QC requires every part to be inspected, this task can be reduced when a human-in-the-loop QC process gets supported by an anomaly detection system that only presents those parts for manual inspection that have a significant likelihood of being defective. This approach shows good results when applied to image-based QC for metal textile products.
KW  - Datasets
KW  - Neural networks
KW  - Anomaly detection
KW  - Quality control
KW  - Process optimization
Y1  - 2023
SN  - 9798400700699
U6  - http://dx.doi.org/10.1145/3594806.3596558
N1  - PETRA '23: Proceedings of the 16th International Conference on Pervasive Technologies Related to Assistive Environments, Corfu Greece, July 5 - 7, 2023.
SP  - 535
EP  - 542
PB  - ACM
ER  -