Integrated Renewable Production of Sorbitol and Xylitol from Switchgrass.

This work deals with the design of integrated facilities for the production of xylitol and sorbitol from lignocellulosic biomass. Xylitol can be obtained from xylose via fermentation or catalytic hydrogenation. Sorbitol is obtained from glucose, but preferably from fructose, and also via fermentation or catalytic hydrogenation. Fructose can be obtained from glucose via isomerization. Thus, a superstructure of alternatives is formulated to process switchgrass, corn stover, miscanthus, and other agricultural and forestry residues. Different pretreatments, such as dilute acid or ammonia fiber explosion (AFEX), for the fractionation of the biomass are evaluated. Next, after hydrolysis, the C5 and C6 sugars are processed separately for which a catalytic or a fermentation stage are considered. Glucose has to be isomerized before it can be processed. Finally, crystallization in a multistage evaporator system is used for purification. The optimization of the system is done by the use of dilute acid and the catalytic system. A system of 3 crystallizers is selected. For a facility that produces 145 kt/yr of xylitol and 157.6 kt/yr of sorbitol, the investment adds up to 120.74 M€ for a production cost of 0.28 €/kg products. The inverse engineering of biomass was also performed resulting in a composition of 15% water, 20% cellulose, 40% hemicellulose, 15% lignin, and 5% ash. The closest biomass corresponds to Sargassum (brown algae), which is capable of producing 230.5 kt/yr of xylitol and 116 kt/yr of sorbitol with investment and production costs of 120.5 M€ and 0.25 €/kg products, respectively.

A three-level problem-centric strategy for selecting NMR precursor labeling and analytes.

We have developed a sequential set of computational screens that may prove useful for evaluating analyte sets for their ability to accurately report on metabolic fluxes. The methodology is problem-centric in that the screens are used in the context of a particular metabolic engineering problem. That is, flux bounds and alternative flux routings are first identified for a particular problem, and then the information is used to inform the design of nuclear magnetic resonance (NMR) experiments. After obtaining the flux bounds via MILP, analytes are first screened for whether the predicted NMR spectra associated with various analytes can differentiate between different extreme point (or linear combinations of extreme point) flux solutions. The second screen entails determining whether the analytes provide unique flux values or multiple flux solutions. Finally, the economics associated with using different analytes is considered in order to further refine the analyte selection process in terms of an overall utility index, where the index summarizes the cost-benefit attributes by quantifying benefit (contrast power) per cost (e.g., NMR instrument time required). We also demonstrate the use of an alternative strategy, the Analytical Hierarchy Process, for ranking analytes based on the individual experimentalist's-generated weights assigned for the relative value of flux scenario contrast, unique inversion of NMR data to fluxes, etc.