适应贝叶斯优化对批量冷却结晶的缓慢和快速动态模式的比较研究.
Thomas Pickles1, Chantal Mustoe1, Cameron J Brown1
1CMAC Future Manufacturing Research Hub, Technology and Innovation Centre, University of Strathclyde, Glasgow G1 1RD, U.K.
Crystal growth & design
|February 12, 2024
概括
适应贝叶斯优化 (AdBO) 通过有效预测实验条件来加速制药结晶的发展. 这种方法显著减少了材料的使用,支持更绿色的化学和净零制造目标.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 结晶科学 结晶科学
- 过程开发 过程开发
背景情况:
- 准确估计结晶运动参数对于制药制造至关重要.
- 了解超和和温度对核和生长的影响是关键.
- 拉米武丁 (缓慢动力学) 和阿司匹林 (快速动力学) 作为模型化合物.
研究的目的:
- 为了研究超和和温度对结晶动态的影响.
- 应用适应贝叶斯优化 (AdBO) 来预测最佳实验条件.
- 为了比较AdBO的效率与传统的实验设计 (DoE).
主要方法:
- 利用自适应贝叶斯优化 (AdBO) 来指导实验设计.
- 研究了结晶动力学 (诱导时间,核化速率,生长速率).
- 采用了拉米武丁和阿司匹林作为具有明显动力特征的模型化合物.
主要成果:
- AdBO有效地预测了目标动力学值的实验条件.
- 与能源部相比,材料使用量减少了多达5倍.
- 证明了AdBO能够加速流程开发的能力.
结论:
- AdBO为制药结晶开发提供了一种更有效的方法.
- 减少材料消耗符合净零和绿色化学原则.
- 集成AdBO促进自主数据收集和可持续的化学过程.
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