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Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
Multiple Factor Analysis

 

See JMP’s Multiple Factor Analysis (MFA) in action. Using a dataset on wine ratings, JMP’s Olivia Lippincott shows you how you can specify “column blocks” to easily identify outliers (in this case, outlier “expert panelist ratings”) and generate a Consensus Map to further examine variation in our data. Once identified, Oliva shows you an example of a sensory analysis technique to find groupings of similar products and identify outlier panelists.