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From April 2024, 3D ED/MicroED crystal structure analysis contracting begins!

At SPERA PHARMA, we have added the latest 3D ED/MicroED (Three-Dimensional Electron Diffraction/Microcrystal Electron Diffraction) to our conventional X-ray analysis lineup, paving the way for a new chapter in crystal structure analysis.

 

Features of 3D ED/MicroED Structural Analysis

• • ◆ Capable of analyzing extremely small crystals (under 1μm) that are difficult to analyze using conventional single-crystal X-ray diffraction equipment.
  • ◆ Analysis of crystalline powder is capable.
  • ◆ Determination of each crystal structure in mixtures is capable.

 

Analysis Utilizing the Features of 3D ED/Micro ED

【3D-Molecular Structure Analysis】

• • ◆ Capable of structural analysis of compounds that are difficult to obtain in sufficient quantities or difficult to prepare single-crystal, such as natural products.
  • ◆ Capable of analyzing mixtures, allowing for the structural analysis of each component even in a crude product before purification.
  • ◆ Allows the determination of absolute configuration clearer than conventional single-crystal X-ray diffraction.

【Crystal Structure Analysis】

• • ◆ By adding 3D ED/MicroED analysis data to powder X-ray diffraction (PXRD) charts which have been pattern recognized only, it becomes possible to distinguish crystal polymorphs with crystallographic evidence. This also helps in understanding and identifying pseudo-polymorphic situations.
  • ◆ Enables crystal structure analysis of compounds that are difficult to obtain single crystals that can be analyzed by X-ray crystallography, facilitating the determination of the crystal structure of development compounds in pharmaceutical, agrochemical, or chemical companies.
    ◆ Capable of analyzing mixtures, allowing application to the preparation process of salts and co-crystals.
    ◆ Capable of discriminating salt or cocrystal clearer than conventional single-crystal X-ray diffraction, because of the high sensitivity of hydrogen atom.

Potential Applications of 3D ED/MicroED 

• • ◆ Facilitates structure determination even for trace impurities, contributing to pharmaceutical process development.
    ◆ Accelerates ADMET/metabolite research by enabling easier structural determination of trace metabolites.
  • ◆ Contributes to the generation of initial structures in computational chemistry by accelerating 3D molecular structure analysis.
  • ◆ By conducting synthetic experiments in parallel, it enables rapid structural determination of intermediates, especially enhancing research efficiency for synthesizing complex compounds.
  • ◆ By measuring the fine powder obtained by grinding, it can contribute to the mechanochemistry field.
  • ◆ By analyzing the ground tablets, the crystal form and molecular structure in the tablets can be confirmed.
  • ◆ Molecular structures can be easily determined even in mixtures, accelerating Diversity-oriented synthesis and contributing to drug discovery by expanding the chemical space.
  • ◆ The structure of the organometallic complex can be easily determined, accelerating catalyst design and reaction development and contributing to process chemistry.

 

Example of 3D ED/Micro ED analysis

•  Selexipag (Uptravi^®)

 

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SPERA PHARMA not only offers 3D ED/MicroED structural analysis services as part of its lineup but also provides strong support for our customer’s research and development from various angles.