Characterization of Feed Properties for Conceptual Process Design Involving Complex Mixtures, Such as Natural Extracts

Jan Pablo Josch, Simon Both, Jochen Strube

Institute for Separation and Process Technology, Clausthal University of Technology, Clausthal-Zellerfeld, Germany..

DOI: 10.4236/fns.2012.36112                

Abstract

The number of products used as agro-chemicals, food additives, flavors, aromas, pharmaceuticals and nutraceuticals which are made by fermentation or extraction from plants has increased significantly. Despite this growth, initial predictions for a potential product purification process for these complex mixtures remains entirely experimentally based. The present work represents an initial study to demonstrate the benefits of a systematic approach. For process development of chemically well-studied systems model based process design methods are already available. Therefore the proposed approach focuses on a method for the efficient characterization of the physical properties of the key components. Once this is adequately defined, unit operations and their potential to separate the feed components can be modeled. The current state of research is discussed. Based on this evaluation the most efficient method for conceptual process development has been identified and further developed. The resulting methodology consists of model-based cost accounting accompanied by experimental model-parameter determination. The latter is carried out at in miniaturized laboratory-scale measurement cells for each unit operation using the complete original feed. The model-based modelparameter determination from these experiments is accompanied by a comprehensive error analysis. The experimental plan currently includes the determination of thermodynamic equilibrium conditions in the mixture directly from the raw material mixture. Transport kinetics and fluid dynamic parameters are first estimated from known correlations or preexisting knowledge. Later on these parameters are determined exactly in mini-plant experiments. Furthermore, biological and botanical-based guidelines are developed to identify thermodynamically favored basic operations. Finally, the developed approaches are successfully validated using two plant extracts. Firstly, it could be proven that the botanical pre-selection can reduce the experimental plan significantly. Secondly, it was shown that the experimental equilibrium data of the kinetics and fluid dynamics can have a significant impact on the separation costs. Therefore, detailed rigorous modeling approaches have to be chosen instead of short-cut methods in order to make any valid process development conclusions or to further optimize the system.

Keywords

Complex Mixtures; Process Synthesis; Conceptual Process Design; Modeling; Plant-Based Extracts

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	A. Mersmann, M. Kind and J. Stichlmair, “Thermische Verfahrenstechnik. Grundlagen und Methoden,” Springer, Berlin, 2005.
[2]	J. C. Brunet and Y. A. Liu, “Studies in Chemical Process Design and Synthesis, 10. An Expert System for Solvent-Based Separation Process Synthesis,” Industrial & Engineering Chemistry Research, Vol. 32, No. 2, 1993, pp. 315-334. doi:10.1021/ie00014a010
[3]	G. Schembecker and K. H. Simmrock, “Heuristic-Numeric Design of Separation Processes for Azeotropic Mixtures,” Computers & Chemical Engineering, Vol. 21, 1997, pp. 231-236
[4]	M. Hurmw and M. Jarvelainen, “Combined Process Synthesis and Simulation System for Feasiilty Studies,” Computers & Chemical Engineering, Vol. 19, 1995, pp. 663-668. doi:10.1016/0098-1354(95)87111-X
[5]	E. Blass, “Methoden, Zielsuche, L?sungssuche, L?sungsauswahl,” Springer, Berlin, 1997.
[6]	R. Manski and H. J. Bart, “Gleichgewichtsmodellierung bei der Trennung von Cobalt und Nickel durch Reaktivextraktion,” Chemie Ingenieur Technik, Vol. 76, No. 7, 2004, pp. 924-929. doi:10.1002/cite.200400075
[7]	M. Franke, A. Górak and J. Strube, “Auslegung und Optimierung von Hybriden Trennverfahren,” Chemie Ingenieur Technik, Vol. 76, No. 3, 2004, pp. 199-210. doi:10.1002/cite.200406150
[8]	M. B. Franke, N. Nowotny, E. N. Ndocko, A. Gorak and J. Strube, “Design and Optimization of a Hybrid Distillation/Melt Crystallization Process,” AIChE Journal, Vol. 54, No. 11, 2008, pp. 2925-2942. doi:10.1002/aic.11605
[9]	Dechema: Detherm, 2011. http://i-systems.dechema.de/detherm/detherm.php
[10]	DDBST, 2011. http://www.ddbst.com/
[11]	Spectral Database for Organic Compounds SDBS, 2010. http://riodb01.ibase.aist.go.jp/sdbs/
[12]	NIST Chemistry WebBook, 2011. http://webbook.nist.gov/chemistry/
[13]	CHEMnetBASE, 2011. http://www.chemnetbase.com/
[14]	J. Gmehling, “Present Status and Potential of Group Contribution Methods for Process Development,” The Journal of Chemical Thermodynamics, Vol. 41, No. 6, 2009, pp. 731-747. doi:10.1016/j.jct.2008.12.007
[15]	J. Gmehling and C. Mollman, “Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank,” Industrial & Engineering Chemistry Research, Vol. 37, No. 8, 1998, pp. 3112-3123. doi:10.1021/ie970782d
[16]	J. R. Rarey and J. Gmehling, “Factual Data Banks and Their Application to the Synthesis and Design of Chemical Processes and the Development and Testing of Thermophysical Property Estimation Methods,” Pure and Applied Chemistry, Vol. 81, No. 10, 2009, pp. 1745-1768. doi:10.1351/PAC-CON-08-11-17
[17]	R. von Watzdorf, J. Bausa and W. Marquardt, “Shortcut Methods for Nonideal Multicomponent Distillation: 2. Complex Columns,” AIChE Journal, Vol. 45, No. 8, 1999, pp. 1615-1628. doi:10.1002/aic.690450803
[18]	R. Urdaneta, J. Bausa, S. Brüggemann and W. Marquardt, “Analysis and Conceptual Design of Ternary Heterogeneous Distillation Processes,” Industrial & Engineering Chemistry Research, Vol. 41, 2002, pp. 3849-3866. doi:10.1021/ie0107486
[19]	M. E. Lienqueo, A. Mahn, G. Navarro, J. C. Salgado, T. Perez-Acle, I. Rapaport and J. A. Asenjo, “New Approaches for Predicting Protein Retention Time in Hydrophobic Interaction Chromatography,” Journal of Molecular Recognition, Vol. 19, No. 4, 2006, pp. 260-269. doi:10.1002/jmr.776
[20]	M. E. Lienqueo, E. W. Leser and J. A. Asenjo, “An Expert System for the Selection and Synthesis of Multistep Protein Separation Processes,” Computers & Chemical Engineering, Vol. 20, 1, 1996, pp. 189-194. doi:10.1016/0098-1354(96)00042-7
[21]	P. Scherpian and G. Schembecker, “Scaling-Up Recycling Chromatography”, Chemical Engineering Science, Vol. 64, No. 18, 2009, pp. 4068-4080. doi:10.1016/j.ces.2009.06.024
[22]	R. Faber, P. Li and G. Wozny, “Sequential Parameter Estimation for Large-Scale Systems with Multiple Data Sets. 1. Computational Framework,” Industrial & Engineering Chemistry Research, Vol. 42, No. 23, 2003, pp. 5850-5860. doi:10.1021/ie030296s
[23]	R. Faber, P. Li and G. Wozny, “Sequential Parameter Estimation for Large-Scale Systems with Multiple Data Sets. 2. Application to an Industrial Coke-Oven-Gas Purification Process”, Industrial & Engineering Chemistry Research, Vol. 43, No. 15, 2004, pp. 4350-4362. doi:10.1021/ie0305622
[24]	R. Faber, H. Arellano-Garcia, P. Li and G. Wozny, “An Optimization Framework for Parameter Estimation of Large-Scale Systems,” Chemical Engineering and Processing, Vol. 46, No. 11, 2007, pp. 1085-1095. doi:10.1016/j.cep.2007.02.019
[25]	A. Fredenslund, R. L. Jones and J. M. Prausnitz, “GroupContribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures,” AIChE Journal, Vol. 21, No. 6, 1975, pp. 1086-1099. doi:10.1002/aic.690210607
[26]	F. Eckert and A. Klamt, “Fast Solvent Screening via Quantum Chemistry. COSMO-RS Approach,” AIChE Journal, Vol. 48, No. 2, 2002, pp. 369-385. doi:10.1002/aic.690480220
[27]	A. Mahn, G. Zapata-Torres and J. A. Asenjo, “A Theory of Protein-Resin Interaction in Hydrophobic Interaction Chromatography,” Journal of Chromatography A, Vol. 1066, No. 1-2, 2005, pp. 81-88. doi:10.1016/j.chroma.2005.01.016
[28]	J. C. Salgado, I. Rapaport and J. A. Asenjo, “Predicting the Behaviour of Proteins in Hydrophobic Interaction Chromatography 1: Using the Hydrophobic Imbalance, No. HI) to Describe Their Surface Amino Acid Distribution,” Journal of Chromatography A, Vol. 1107, No. 1-2, 2006, pp. 110-119. doi:10.1016/j.chroma.2005.12.032
[29]	J. C. Salgado, I. Rapaport and J. A. Asenjo, “Predicting the Behaviour of Proteins in Hydrophobic Interaction Chromatography 2. Using a Statistical Description of Their Surface Amino Acid Distribution,” Journal of Chromatography A, Vol. 1107, No. 1-2, 2006, pp. 120129. doi:10.1016/j.chroma.2005.12.033
[30]	J. C. Salgado, B. A. Andrews, M. F. Ortuzar and J. A. Asenjo, “Prediction of the Partitioning Behaviour of Proteins in Aqueous Two-Phase Systems Using Only Their Amino Acid Composition,” Journal of Chromatography A, Vol. 1178, No. 1-2, 2008, pp. 134-144. doi:10.1016/j.chroma.2007.11.064
[31]	K. J. Siebert, “Modeling Protein Functional Properties from Amino Acid Composition,” Journal of Agricultural and Food Chemistry, Vol. 51, No. 26, 2003, pp. 77927797. doi:10.1021/jf0342775
[32]	F. Hachem, B. A. Andrews and J. A. Asenjo, “Hydrophobic Partitioning Of Proteins in Aqueous Two-Phase Systems,” Enzyme and Microbial Technology, Vol. 19, No. 7, 1996, pp. 507-517. doi:10.1016/S0141-0229(96)80002-D
[33]	B. A. Andrews, A. S. Schmidt and J. A. Asenjo, “Correlation for the Partition Behavior of Proteins in Aqueous Two-Phase Systems: Effect of Surface Hydrophobicity and Charge,” Biotechnology and Bioengineering, Vol. 90, No. 3, 2005, pp. 380-390. doi:10.1002/bit.20495
[34]	C. A. Haskard and E. C. Li-Chan, “Hydrophobicity of Bovine Serum Albumin and Ovalbumin Determined Using Uncharged, and Anionic, ANS, Fluorescent Probes”, Journal of Agricultural and Food Chemistry, Vol. 46, No. 7, 1998, pp. 2671-2677. doi:10.1021/jf970876y
[35]	C. B. Mazza, N. Sukumar, C. M. Breneman and S. M. Cramer, “Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure,” Analytical Chemistry, Vol. 73, No. 22, 2001, pp. 5457-5461. doi:10.1021/ac010797s
[36]	A. Ladiwala, K. Rege, C. M. Breneman and S. M. Cramer, “A Priori Prediction of Adsorption Isotherm Parameters and Chromatographic Behavior in Ion-Exchange Systems,” Proceedings of the National Academy of Sciences of the USA, Vol. 102, No. 33, 2005, pp. 11710-11715. doi:10.1073/pnas.0408769102
[37]	G. Malmquist, U. H. Nilsson, M. Norrman, U. Skarp, M. Stromgren and E. Carredano, “Electrostatic Calculations and Quantitative Protein Retention Models for Ion Exchange Chromatography,” Journal of Chromatography A, Vol. 1115, No. 1-2, 2006, pp. 164-186. doi:10.1016/j.chroma.2006.02.097
[38]	L. Xu and C. E. Glatz, “Predicting Protein Retention Time in Ion-Exchange Chromatography Based on threeDimensional Protein Characterization,” Journal of Chromatography A, Vol. 1216, No. 2, 2009, pp. 274-280. doi:10.1016/j.chroma.2008.11.075
[39]	Z. Gu and C. E. Glatz, “A Method for Three-Dimensional Protein Characterization and Its Application to a Complex Plant, Extract,” Biotechnology and Bioengineering, Vol. 97, No. 5, 2007, pp. 1158-1169. doi:10.1002/bit.21310
[40]	A. Aberham, V. Pieri, E. M. Croom, E. Ellmerer and H. Stuppner, “Analysis of Iridoids, Secoiridoids and Xanthones in Centaurium erythraea, Frasera caroliniensis and Gentiana lutea Using LC-MS and RP-HPLC,” Journal of Pharmaceutical and Biomedical Analysis, Vol. 54, No. 3, 2011, pp. 517-525. doi:10.1016/j.jpba.2010.09.030
[41]	I. Carpinteiro, M. Ramil, I. Rodriguez and R. Cela, “Determination of Fungicides in Wine by Mixed-Mode Solid Phase Extraction and Liquid Chromatography Coupled to Tandem Mass Spectrometry,” Journal of Chromatography A, Vol. 1217, No. 48, 2010, pp. 7484-7492. doi:10.1016/j.chroma.2010.09.080
[42]	I. J. Colquhoun, “Use of NMR for Metabolic Profiling in Plant Systems,” Journal Of Pesticide Science, Vol. 32, No. 3, 2007, pp. 200-212. doi:10.1584/jpestics.R07-03
[43]	W. Eisenreich and A. Bacher, “Advances of High-Resolution NMR Techniques in the Structural and Metabolic Analysis of Plant Biochemistry. Highlights in the Evolution of Phytochemistry: 50 Years of the Phytochemical Society of Europe,” Phytochemistry, Vol. 68, No. 22-24, 2011, pp. 2799-2815. doi:10.1016/j.phytochem.2007.09.028
[44]	V. Exarchou, Y. C. Fiamegos, T. A. van Beek, C. Nanos, J. Vervoort, “Hyphenated Chromatographic Techniques for the Rapid Screening and Identification of Antioxidants in Methanolic Extracts of Pharmaceutically Used Plants. Plant Analysis,” Journal of Chromatography A, Vol. 1112, No. 1-2, 2006, pp. 293-302. doi:10.1016/j.chroma.2005.11.077
[45]	M. Iranshahi, M. Mojarab, H. Sadeghian, M. Y. HanafiBojd and B. Schneider, “Polar Secondary Metabolites of Ferula Persica Roots,” Phytochemistry, Vol. 69, No. 2, 2008, pp. 473-478. doi:10.1016/j.phytochem.2007.08.001
[46]	B. Schneider and D. H?lscher, “Laser microdissection and cryogenic nuclear magnetic resonance spectroscopy: an alliance for cell type-specific metabolite profiling,” Planta, Vol. 225, No. 3, 2007, pp. 763-770. doi:10.1007/s00425-006-0404-z
[47]	J. B. Harborne, H. Baxter and G. P. Moss, “Phytochemical Dictionary. A Handbook of Bioactive Compounds from Plants,” 2nd Edition, Taylor & Francis, London, 1999.
[48]	W. Neli?en, S. Sievers, M. Michel and G. Schembecker, “Entwicklung von Aufreinigungsprozessen für Phytoextrakte,” Poster, 2009.
[49]	E. Stahl and W. Schild, “Isolierung und Charakterisierung von Naturstoffen,” Gustav Fischer Verlag, Stuttgart, 1986.