Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates.

ABSTRACT: The discovery of new gigantic molecules formed by self-assembly and crystal growth is challenging as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we construct a workflow that can be followed manually or by a robot to probe the envelope of both events and employ it for a new polyoxometalate cluster, Na₆ [Mo₁₂₀ Ce₆ O₃₆₆ H₁₂ (H₂ O)₇₈ ]⋅200 H₂ O (1) which has a trigonal-ring type architecture (yield 4.3 % based on Mo). Its synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space, the algorithm results were compared with those obtained by human experimenters.

SUBMITTER: Duros V 

PROVIDER: S-EPMC5577512 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature