In this work we use large scale atomistic simulations of the early stages of MOF self-assembly from pre-formed half-SBU precursors to evaluate dynamics under various system compositions. We perform an unsupervised clustering analysis of half-SBUs using a graph-based model 58 in order to identify MOF precursors emerging from solution, and calculate the properties of their interconnected structures. Finally, we carry out a principal component analysis (PCA) to identify the properties which largely determine how selfassembly proceeds under various conditions. This way we deconvolute the characterization of the complex MOF selfassembly process by projecting various properties on the low-dimensional space of principal components. This allows us to evaluate various solution compositions and group them based on the similarity of the resulting assembly mechanisms; thus, offering a mechanistic understanding of the early stages of MOF self-assembly.