Patent ID: 8682597

Claim:
A method for determining the composition of a material comprising: a) using a computer to construct an initial estimate of composition of a material by: acquiring multivariate analytical data of the material, and fitting the multivariate analytical data of the material to a combination of multivariate analytical data in a database to determine coefficients of the combination so as to determine a reference model of composition based on the coefficients and the compositions in the database, wherein said database includes multivariate analytical data of database materials whose compositions are known, wherein fitting multivariate analytical data of the material includes augmenting said multivariate analytical data with property data to form augmented data, said augmented data being fit as a combination of multivariate analytical data augmented with property data of the database materials, and b) using said computer to refine the determined reference model of composition by reconciling the acquired multivariate analytical data to the determined reference model of composition, defined by the determined coefficients of the combination, by adjusting the determined reference model of composition to match a set of known additional analytical properties, wherein the reconciling of the reference model of composition comprises using an optimization algorithm with said computer, whereby the determined reference model of composition is modified into a detailed model of composition to match the set of the known additional analytical properties, wherein said reference model of composition includes a combination of molecular lumps having a determined fraction or percent for each of the molecular lumps, wherein said reconciling the reference model of composition reconciles the lump fractions or percents to property targets.