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WEB Correlating Raman Spectra of Ibuprofen, Nicotinamide and Their Dimers

Sunday (02.08.2020)
14:10 - 14:10 Poster Room
Part of:
- Poster *web*Simulation of Spinning Processes with Experimental Validation 1 Stefan Hermanns
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- Poster *web*Investigation of hexagonal beryllium grain boundaries under irradiation with atomistic modelling and simulation 1 Dipl.-Ing. Thomas Le Crane
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- Poster *web*Thermodynamic assessment and modelling of interactions in liquid Ni alloys/oxide systems 1 Saverio Sitzia
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- Poster *web*Rational Design of Metal Anchored Carbon Quantum Dots as Optimal Efficient Electrocatalysts for Hydrogen production Using Machine Learning and High-throughput Experimentation 1 Yujin Chae
- Poster *web*Correlating Raman Spectra of Ibuprofen, Nicotinamide and Their Dimers 1 Milad Asgarpour Khansary
- Poster *web*High Throughput Screening for Electrochemical Nitrogen Reduction for the Ammonia Synthesis via Machine Learning 1 JaeHyoung Lim
- Poster Thermodynamic investigation of oxidation behavior of NiAl intermetallics with embedded Cr and Mo 1 Golnar Geramifard

Session -M: Modelling, Simulation, and Data
Belongs to:
Topic X: Poster Session

The Raman spectra can help to better understand the possibility of generation of new phases by showing that the interactions are either of chemical or physical nature. Therefore, it is employed as a quality control tool implemented on hot melt extrusion processing of pharmaceuticals using twin-screw granulator. The hot melt extrusion has been used for continues production of ibuprofen (IBF) and nicotinamide (NCTA) cocrystals due to poor solubility and bioavailability of IBF into body. Addition of NCTA, referred to as coformer, enhance the IBF bioavailability and its treatment efficiency. However, in cocrystallization of IBF and NCTA through hot melt extrusion, an incomplete cocrystal formation of IBF–NCTA is observed, which we showed that is resulted from the formation of IBF and NCTA dimers.

In order to facilitate analysis and processing of data (Raman spectra) obtained through inline Raman instrument installed on twin-screw granulator, we investigated the pattern of dimers Raman spectra and their correlation to the IBF and NCTA. We employed density functional theory calculations in order to determine the Raman spectra of single molecules (IBF, NCTA) and their dimers. We showed that a correlation in the form log⁡〖1/

Milad Asgarpour Khansary
University of Limerick
Additional Authors:
  • Prof. Gavin Walker
    University of Limerick
  • Dr. Saeed` Shirazian
    University of Limerick


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