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Bridging spectroscopy and advanced molecular orientation analysis with new 4+ angle polarization toolbox in Quasar
ID Gassner, Callum (Author), ID Vongsvivut, Jitraporn (Author), ID Ryu, Meguya (Author), ID Ng, Soon Hock (Author), ID Toplak, Marko (Author), ID Anand, Vijayakumar (Author), ID Takkalkar, Pooja (Author), ID Fac, Mary Louise (Author), ID Sims, Natalie A. (Author), ID Wood, Bayden R. (Author), ID Marks, Tobin J. (Author), ID Juodkazis, Saulius (Author), ID Morikawa, Junko (Author)

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Abstract
Anisotropy plays a critical role in governing the mechanical, thermal, electrical, magnetic, and optical properties of materials, influencing their behavior across diverse applications. Probing and quantifying this directional dependence is crucial for advancing materials science and biomedical research, as it provides a deeper understanding of structural orientations at the molecular level, encompassing both scientific and industrial benefits. This study introduces the ‘‘4+ Angle Polarization’’ widget, an innovative extension to the open-source Quasar platform (https://quasar.codes/), tailored for advanced multiple-angle polarization analysis. This toolbox enables precise in-plane molecular orientation analysis of complex microspectroscopic datasets through a streamlined workflow. Using polarized Fourier transform infrared (p-FTIR) spectroscopy, we demonstrate its versatility across various sample types, including polylactic acid (PLA) organic crystals, murine cortical bone, and human osteons. By overcoming the limitations of traditional two-angle methods, the widget significantly enhances the accuracy of structural and orientational analysis. This novel analytical tool expands the potential of multiple-angle p-FTIR techniques into advanced characterization of structural anisotropy in heterogeneous systems, providing transformative insights for materials characterization, biomedical imaging and beyond.

Language:English
Keywords:molecular orientation, chemical imaging, Quasar, 4+ angle polarization widget, vector map, polylactic acid, PLA, cortical bone, human osteon
Work type:Article
Typology:1.01 - Original Scientific Article
Organization:FRI - Faculty of Computer and Information Science
Publication status:Published
Publication version:Version of Record
Year:2025
Number of pages:16 str.
Numbering:Vol. 196, Št. 110573
PID:20.500.12556/RUL-175453 This link opens in a new window
UDC:004: 543.42
ISSN on article:0010-4825
DOI:10.1016/j.compbiomed.2025.110573 This link opens in a new window
COBISS.SI-ID:243360259 This link opens in a new window
Publication date in RUL:28.10.2025
Views:646
Downloads:383
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Record is a part of a journal

Title:Computers in biology and medicine
Shortened title:Comput. biol. med.
Publisher:Elsevier
ISSN:0010-4825
COBISS.SI-ID:189801 This link opens in a new window

Licences

License:CC BY 4.0, Creative Commons Attribution 4.0 International
Link:http://creativecommons.org/licenses/by/4.0/
Description:This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

Language:Slovenian
Keywords:orientacija molekul, molekularna orientacija, kemijsko slikanje, vektorski zemljevid, polilaktična kislina, PLA, kortikalna kost, človeški osteon

Projects

Funder:AAS - Australian Academy of Science
Funding programme:Regional Collaborations Programme COVID-19 digital grant 2021
Name:Web Platform for Remote Data Analysis and Processing of Synchrotron Dat

Funder:JST CREST - Japan Science and Technology Agency
Funding programme:Strategic Basic Research Programs
Project number:JPMJCR19I3

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