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A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils

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Názov: A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils
Autori: Ricardo Baettig, Ben Ingram
Zdroj: Data ; Volume 10 ; Issue 4 ; Pages: 47
Informácie o vydavateľovi: Multidisciplinary Digital Publishing Institute
Rok vydania: 2025
Zbierka: MDPI Open Access Publishing
Predmety: cellulose microfibrils, microfibril angle, X-ray diffraction, wide-angle X-ray diffraction, Monte Carlo simulation, plant cell walls, wood anatomy, diffraction pattern analysis
Popis: Wide-angle X-ray diffraction analysis is a powerful tool for investigating the structure and orientation of cellulose microfibrils in plant cell walls, but the complex relationship between diffraction patterns and underlying structural parameters remains challenging to both understand and validate. This study presents a comprehensive dataset of 81,906 Monte Carlo-simulated wide-angle X-ray diffraction patterns for the cellulose Iβ 200 lattice. The dataset was generated using a mechanistic, physically informed simulation procedure that incorporates realistic cell wall geometries from wood anatomy, including circular and polygonal fibers, and accounts for the full range of crystallographic and anatomical parameters influencing diffraction patterns. Each simulated pattern required multiple nested Monte Carlo iterations, totaling approximately 10 million calculations per pattern. The resulting dataset pairs each diffraction pattern with its exact generating parameter set, including mean microfibril angle (MFA), MFA variability, fiber tilt angles, and cell wall cross-sectional shape. The dataset addresses a significant barrier in the field—the lack of validated reference data with known ground truth values for testing and developing new analytical methods. It enables the development, validation, and benchmarking of novel algorithms and machine learning models for MFA prediction from diffraction patterns. The simulated data also allow for systematic investigation of the effects of geometric factors on diffraction patterns and serves as an educational resource for visualizing structure–diffraction relationships. Despite some limitations, such as assuming ideal diffraction conditions and focusing primarily on the S2 cell wall layer, this dataset provides a valuable foundation for advancing X-ray diffraction analysis methods for cellulose microfibril architecture characterization in plant cell walls.
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Popis súboru: application/pdf
Jazyk: English
Relation: https://dx.doi.org/10.3390/data10040047
DOI: 10.3390/data10040047
Dostupnosť: https://doi.org/10.3390/data10040047
Rights: https://creativecommons.org/licenses/by/4.0/
Prístupové číslo: edsbas.76CFB4D0
Databáza: BASE
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  Data: A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils
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  Data: Data ; Volume 10 ; Issue 4 ; Pages: 47
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  Data: Multidisciplinary Digital Publishing Institute
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  Data: 2025
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  Data: <searchLink fieldCode="DE" term="%22cellulose+microfibrils%22">cellulose microfibrils</searchLink><br /><searchLink fieldCode="DE" term="%22microfibril+angle%22">microfibril angle</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22wide-angle+X-ray+diffraction%22">wide-angle X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+simulation%22">Monte Carlo simulation</searchLink><br /><searchLink fieldCode="DE" term="%22plant+cell+walls%22">plant cell walls</searchLink><br /><searchLink fieldCode="DE" term="%22wood+anatomy%22">wood anatomy</searchLink><br /><searchLink fieldCode="DE" term="%22diffraction+pattern+analysis%22">diffraction pattern analysis</searchLink>
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  Data: Wide-angle X-ray diffraction analysis is a powerful tool for investigating the structure and orientation of cellulose microfibrils in plant cell walls, but the complex relationship between diffraction patterns and underlying structural parameters remains challenging to both understand and validate. This study presents a comprehensive dataset of 81,906 Monte Carlo-simulated wide-angle X-ray diffraction patterns for the cellulose Iβ 200 lattice. The dataset was generated using a mechanistic, physically informed simulation procedure that incorporates realistic cell wall geometries from wood anatomy, including circular and polygonal fibers, and accounts for the full range of crystallographic and anatomical parameters influencing diffraction patterns. Each simulated pattern required multiple nested Monte Carlo iterations, totaling approximately 10 million calculations per pattern. The resulting dataset pairs each diffraction pattern with its exact generating parameter set, including mean microfibril angle (MFA), MFA variability, fiber tilt angles, and cell wall cross-sectional shape. The dataset addresses a significant barrier in the field—the lack of validated reference data with known ground truth values for testing and developing new analytical methods. It enables the development, validation, and benchmarking of novel algorithms and machine learning models for MFA prediction from diffraction patterns. The simulated data also allow for systematic investigation of the effects of geometric factors on diffraction patterns and serves as an educational resource for visualizing structure–diffraction relationships. Despite some limitations, such as assuming ideal diffraction conditions and focusing primarily on the S2 cell wall layer, this dataset provides a valuable foundation for advancing X-ray diffraction analysis methods for cellulose microfibril architecture characterization in plant cell walls.
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    Subjects:
      – SubjectFull: cellulose microfibrils
        Type: general
      – SubjectFull: microfibril angle
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      – SubjectFull: X-ray diffraction
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      – SubjectFull: plant cell walls
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      – SubjectFull: wood anatomy
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      – SubjectFull: diffraction pattern analysis
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