PROBLEM TO BE SOLVED: To provide a preparation method of a sample for crystal structure analysis to be effectively used in determination of molecular structure of a metabolite and a determination method of molecular structure of metabolite using the sample for crystal structure analysis prepared by the preparation method.;SOLUTION: A preparation method of a sample for crystal structure analysis to be used in determination of molecular structure of a metabolite comprises a step for allowing a solvent solution including the metabolite to contact with a single crystal of porous compounds. The single crystal of porous compounds includes a three-dimensional skeleton consisting of one or two or more molecular chains or one or two or more molecular chains and compounds forming skeleton, and three-dimensionally regularly arranged pores and/or hollows that were formed separately inside the three-dimensional skeleton. Contacted with the solvent solution, metabolite molecules are regularly arranged in the pores and/or hollows to form a sample for crystal structure analysis.;SELECTED DRAWING: Figure 6;COPYRIGHT: (C)2017,JPO&INPIT
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