A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils
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....
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MDPI AG
2025-03-01
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| description | 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 I<i>β</i> 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. |
| format | Article |
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| spelling | doaj-art-424f4cb9c4894de381714d0bee8bf7b32025-08-20T02:17:25ZengMDPI AGData2306-57292025-03-011044710.3390/data10040047A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose MicrofibrilsRicardo Baettig0Ben Ingram1Facultad de Ciencias Forestales y de la Conservación de la Naturaleza, Universidad de Chile, La Pintana 8820808, Santiago, ChileDepartment of Interactive Visualization and Virtual Reality, Faculty of Engineering, Universidad de Talca, Talca 3460000, Talca, ChileWide-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 I<i>β</i> 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.https://www.mdpi.com/2306-5729/10/4/47cellulose microfibrilsmicrofibril angleX-ray diffractionwide-angle X-ray diffractionMonte Carlo simulationplant cell walls |
| spellingShingle | Ricardo Baettig Ben Ingram A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils Data cellulose microfibrils microfibril angle X-ray diffraction wide-angle X-ray diffraction Monte Carlo simulation plant cell walls |
| title | A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils |
| title_full | A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils |
| title_fullStr | A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils |
| title_full_unstemmed | A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils |
| title_short | A Comprehensive Monte Carlo-Simulated Dataset of WAXD Patterns of Wood Cellulose Microfibrils |
| title_sort | comprehensive monte carlo simulated dataset of waxd patterns of wood cellulose microfibrils |
| topic | cellulose microfibrils microfibril angle X-ray diffraction wide-angle X-ray diffraction Monte Carlo simulation plant cell walls |
| url | https://www.mdpi.com/2306-5729/10/4/47 |
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