The feasibility of using multiway or N-way partial least square (NPLS) methods to estimate physical properties of 1-butene and 1-hexene polyethylene (PE) copolymers directly from multidimensional data obtained from size exclusion chromatography coupled to a Fourier transform infrared detector (SEC FT-IR) was explored. Digital sample sets of horizontal slices (slabs) of two-dimensional data simulating the molecular weight distribution and the corresponding orthogonal FT-IR spectra were correlated to a particular Y-block response using NPLS. The NPLS results were compared to those obtained through separate estimations using various algorithms and exploratory response surface methods. The estimated strain hardening modulus (<Gp>) for bimodal PE-like digital structures could adequately be modeled using both the linear response surface method (RSM) and NPLS. Although different input values were used, the predicted values for <Gp > by NPLS was found to mirror both the analytical results and the expected structural effects obtained using linear RSM models.
Keywords: Multiway analysis; bulk property predictions; infrared spectroscopy; response surface methodology.