High-Throughput Crystallization Screening Technique with Transmission PXRD Analysis

IF 3.1 3区化学 Q2 CHEMISTRY, APPLIED

Organic Process Research & Development Pub Date : 2023-06-20 DOI:10.1021/acs.oprd.3c00091

Victor W. Rosso*, Zhiwei Yin, Heba Abourahma, Ariel Furman, Shasad Sharif, Andrew Werneth, Jason M. Stevens, Frederick Roberts, Darpandeep Aulakh, Roger Sommer and Amy A. Sarjeant,

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引用次数: 1

Abstract

The ability to quickly generate and identify crystalline solids for organic compounds in a parallel fashion requires a rapid, adaptable crystallization screening strategy that delivers reliable, valuable, and consistent results. The key to the system is a standard platform small-scale (0.5–2 mg) crystallizer screening array that reproducibly crystallizes compounds and facilitates the presentation of crystallization samples to both an automated polarized light microscope and an instrument capable of PXRD analysis. Data science technologies were leveraged to streamline the workflow of data visualization and processing. The fully developed workflow successfully used both single-crystal and PXRD analyses to identify multiple polymorphs of a test compound in a single screening experiment on 200 mg of input material with commercially available crystallizers and instruments to perform a highly detailed crystallization screening study. The methods and techniques described herein are fully transferrable to those working in the synthetic organic chemistry field.

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透射PXRD分析高通量结晶筛选技术

为了能够以平行方式快速生成和识别有机化合物的结晶固体，需要一种快速、适应性强的结晶筛选策略，以提供可靠、有价值和一致的结果。该系统的关键是一个标准的平台小型(0.5-2 mg)结晶器筛选阵列，该阵列可重复结晶化合物，并便于结晶样品在自动偏振光显微镜和PXRD分析仪器上呈现。利用数据科学技术来简化数据可视化和处理的工作流程。完整开发的工作流程成功地使用单晶和PXRD分析，在200 mg输入材料的单次筛选实验中识别测试化合物的多个多态性，并使用市售的结晶器和仪器进行非常详细的结晶筛选研究。本文所述的方法和技术完全可转移到在合成有机化学领域工作的人员。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Organic Process Research & Development 化学-应用化学

CiteScore

6.90

自引率

14.70%

发文量

251

审稿时长

2 months

期刊介绍： The journal Organic Process Research & Development serves as a communication tool between industrial chemists and chemists working in universities and research institutes. As such, it reports original work from the broad field of industrial process chemistry but also presents academic results that are relevant, or potentially relevant, to industrial applications. Process chemistry is the science that enables the safe, environmentally benign and ultimately economical manufacturing of organic compounds that are required in larger amounts to help address the needs of society. Consequently, the Journal encompasses every aspect of organic chemistry, including all aspects of catalysis, synthetic methodology development and synthetic strategy exploration, but also includes aspects from analytical and solid-state chemistry and chemical engineering, such as work-up tools，process safety, or flow-chemistry. The goal of development and optimization of chemical reactions and processes is their transfer to a larger scale; original work describing such studies and the actual implementation on scale is highly relevant to the journal. However, studies on new developments from either industry, research institutes or academia that have not yet been demonstrated on scale, but where an industrial utility can be expected and where the study has addressed important prerequisites for a scale-up and has given confidence into the reliability and practicality of the chemistry, also serve the mission of OPR&D as a communication tool between the different contributors to the field.