Homepage Mathias Sawall
PD Dr. Mathias Sawall,
Universität Rostock,
Institut für Mathematik,
Ulmenstrasse 69,
18057 Rostock,
Germany.
Forschung
- Berechnung von nichtnegativen Matrixfaktorisierungen mittel Regularisierungen und kinetischer Modellierungen (Blind source separation),
- Analyse der Vielfalt möglicher nichtnegativer Faktorisierungen und Berechnung der Menge zulässiger Lösungen (Faktoranalyse), see FACPACK-homepage,
- Dualität für niedrigdimensionale Darstellungen im Kontext nichtnegativer Matrixfaktorisierungen,
- Numerische Lösung und Parametrisierung eines differentiell-algebraischen Katalysatormodells.
Topics in Chemometrics 2023
- vom 20. bis 22. September 2023 findet in Rostock die TIC-Konferenz statt, siehe die TIC-homepage,
- Schwerpunkte sind Themen im Umfeld von Multivariate curve resolution, einem blind-source-separation problem mit Anwendungen aus der Spektroskopie,
- die Konferenz findet im Gordon-like Format mit viel Zeit für Diskussionen statt,
- die vorherigen TIC-Konferenzen waren in Szeged (Ungarn) und Newcastle (Australien).
Lehre im Sommersemester 23
Numerik für Ingenieure
Vorlesung
- Di 13.00 - 15.00, A.-Einstein-Str. 2, Raum 111,
- link zur lsf-Seite,
- Präsenzveranstaltung,
- begleitende Folien zur Vorlesung: Teil 1, Teil 2.
Übungen
- Mi 9.00 - 11.00 (nur gerade Wochen), A.-Einstein-Str. 2, Ex 04 HS Experimentalgebäude,
- Präsenzübung, Franziska Schulz.
Wissenswertes zur Klausur
- Klausureinsicht ist am 19.04. von 10:00-10:30 Uhr in meinem Büro,
- die Sommerklausur des letzten Jahres zum Üben,
- zugelassene Hilfsmittel sind ein Taschenrechner nach Taschenrechnerrichtlinie (nicht programmierbar, nicht grafikfähig, keine Matrixoperationen, keine Integration und Differentiation) sowie 7 beidseitig handbeschriebene DIN-A4-Seiten für die Numerik.
Eine kurze Matlab-Hilfe
- Ein Dokument mit einige Hinweisen zur Nutzung von Matlab finden Sie hier
- Die integrierte m-files: mfileex.m, mfileexshort.m, fakultaet.m, fakultaet2.m, fakultaet3.m.
Literaturempfehlungen
- Bärwolff, G.: Numerik für Ingenieure, Physiker und Informatiker,
2020, Springer Spektrum, Berlin/Heidelberg. - Dahmen, W. / Reusken, A.: Numerik für Ingenieure und Naturwissenschaftler,
2008, Springer, Berlin/Heidelberg. - Deuflhard, P. / Hohmann, A.: Numerische Mathematik I, Eine algorithmisch orientierte Einführung,
2018, Walter de Gruyter, Berlin. - Engeln-Müllges, G., Reutter, F.: Numerik-Algorithmen,
1996, VDI-Verlag, Düsseldorf. - Hämmerlin, G., Hoffmann, K.~H.: Numerische Mathematik,
1992, Springer-Verlag, Berlin/Heidelberg. - Mohr, R.: Numerische Methoden in der Technik,
1998, Vieweg, Braunschweig/Wiesbaden. - Scholz, D.: Numerik interaktiv,
2016, Springer Spektrum, Berlin/Heidelberg.
Analysis and Numerics of Partial Differential Equations
Lecture
- Mon 9.00 - 11.00, R 17, A.-Einstein-Str. 2,
- Thu 9.00 - 11.00, R 17, A.-Einstein-Str. 2,
- link to the lsf page of the module,
- a short introduction to matlab as well as examples to compute factorial facorial.m, factorial2.m, factorial3.m,
- some m-files from the lecture wave1D (d'Alembert), wave 1D bounded ex. 1, wave 1D bounded ex. 2 , wave 1D bounded (method of lines), wave2D (symmetric case), heat2D (numerical solution).
Tutorials
Exam
- a review of the exam is on 19.04. from 10:30-11:00 in my office,
- you are allowed to use personal handwritten notes (not more than 10 pages DIN-A4 written on both sides) and a pocket calculator (without restrictions).
Literature
- Armes: Numerical methods for partial differential equations, 1992,
- Ciarlet: The finite element method for elliptic problems, 2002,
- Drabek, Holubova: Elements of partial differential equations, 2007,
- Evans: Partial Differential Equations, 1998,
- Folland: Introduction to partial differential equations, 1995,
- Gockenbach: Partial differential equations: analytical and numerical methods, 2002,
- Golub: Ortega: Scientific Computing and Differential Equations, 1991,
- Larsson, Thomée: Partial differential equations with numerical methods, 2003,
- LeVeque: Numerical methods for conservation laws, 1992,
- Logan: Applied Partial Differential Equations, 1998,
- Mattheij, Rienstra, ten Thije Boonkkamp, K.: Partial Differential Equations, 2005,
- Zachmanoglou: Introduction to partial differential equations with applications, 1986.
Lehre im Wintersemester 22/23
Einführung in die Mathematik für Wirtschaftswissenschaften
Vorlesung
- Di 9.00 - 11.00 (nur an geraden Wochen), Arno-Esch HS II,
- Mi 7.15 - 9.00, Audimax,
- link zur lsf-Seite des Moduls,
- Folie: Teil 1, Teil 2, Teil 3 (zusatz), Teil 4.
Übungen
- Do 11.00 - 13.00, Arno-Esch, HS II, Dr. Dennis Müller,
- Do 17.00 - 18.30, Haus 3, HS 326/327, M.Sc. Erik Böning,
- Fr 7.30 - 9.00, Arno-Esch, HS II, Walther Meißner,
- Aufgaben: Serie 1, Serie 2, Serie 3, Serie 4, Serie 5, Serie 6, Serie 7, Serie 8, Serie 9, Serie 10, Serie 11, Serie 12, Serie 13, Serie 14,
- Musterlösungen: Serie 1, Serie 2, Serie 3,Serie 4, Serie 5, Serie 6, Serie 7, Serie 8, Serie 9, Serie 10, Serie 11, Serie 12, Serie 13, Serie 14.
Wissenswertes zur Klausur
- Zugelassene Hilfsmittel: ein Tafelwerk für die Sekundarstufe II (Abitur), 7 doppelseitig handbeschriebene DIN-A4-Blätter sowie ein Taschenrechner nach Taschenrechnerrichtlinie,
- Klausureinsicht ist am 12.04. von 13:00-14:30 Uhr in meinem Büro.
Alte Klausuren
- Winter 23: Gruppe A, Gruppe B, Lösungsvorschlag für Gruppe A (Angaben ohne Gewähr).
- Sommer 22: Gruppe A, Gruppe B, Lösungsvorschlag für Gruppe A (Angaben ohne Gewähr).
- Winter 21/22: Gruppe A, Gruppe B.
- Sommer 21: Gruppe A, Gruppe B.
- Winter 20/21: Gruppe A, Gruppe B.
- Sommer 20: Gruppe A, Gruppe B.
Literaturempfehlungen
- Dörsam, P.: Mathematik anschaulich dargestellt für Studierende der Wirtschaftswissenschaften.
2014, PD-Verlag, Heidenau. - Luderer, B. / Würker, U.: Einstieg in die Wirtschaftsmathematik.
2000, Teubner B.G. Verlag, Stuttgart. - Mosler, K. / Dyckerhoff, R. / Scheicher, C.: Mathematische Methoden für Ökonomen.
2011, Springer-Verlag, Berlin/Heidelberg. - Opitz, O. / Etschberger, S. / Burkart, W. R. / Klein, R.: Mathematik - Lehrbuch für das Studium der Wirtschaftswissenschaften.
2017, Walter de Gruyter Verlag, Berlin/Boston. - Schmidt, K. D.: Mathematik - Grundlagen für Wirtschaftswissenschaftler.
2000, Springer-Verlag, Berlin/Heidelberg. - Sydsæter, K. / Hammond, P. / Strøm, A. / Carvajal, A.: Mathematik für Wirtschaftswissenschaftlicher.
2018, Pearson, Hallbergmoos. - Terveer, I.: Mathematik für Wirtschaftswissenschaftlen.
2013, UVK Verlagsgesellschaft, Konstanz.
Numerische Behandlung gewöhnlicher Differentialgleichungen und Modellierung
Vorlesung
- Di 15.00 - 17.00, SR 228,
- Mi 13.00-15.00, HS 125,
- link zur lsf-Seite des Moduls.
Übung
- Fr 9.00 - 11.00, HS 125, M.Sc. Tomass Andersons.
Introduction to Numerical Mathematics
Lectures
- Tue 11.00 - 13.00, R 11, A.-Einstein-Str. 2,
- Thu 9.00 - 11.00, R 17, A.-Einstein-Str. 2,
- link to the lsf page of the module,
- slides: part 1, part 2, part 3, part 4,
- a short introduction to matlab as well as examples to compute factorial facorial.m, factorial2.m, factorial3.m.
Tutorials
- Wed 13.00 - 15.00, SR 022, A.-Einstein-Str. 26, M.Sc. Sosoho-Abasi Udongwo,
- tutorials: week 1, week 2, week 3, week 4, week 5, week 6, week 7, week 8, week 9, week 10, week 11 (trial exam), week 12.
Additional task for excercise
- the following exercises are for voluntary practice: series 4, series 5, series 6, series 7,
- sample solutions for week 4, week 5, week 6, week 7.
Import facts for the exam
- you can use a simple pocket calculator without graphic and without programming, see Taschenrechnerrichtlinie, as well as 10 leaves DIN-A4, hand written on both sides,
- a review of the exam is on 19.04. from 11:00-12:30 in my office.
Literature
- Atkinson, K.: Elementary Numerical Analysis.
John Wiley & Sons, 1993. - Burden, R. / Faries, J. D.: Numerical Analysis.
Brooks Cole Publishing Company, 1997. - Friedmann, M. / Kandel, A.: Fundamentals of Computer Numerical Analysis.
CRC Press, 1993. - Golub, G. H. / Ortega, J. M.: Scientific Computing and Differential Equations: An Introduction to Numerical Methods.
Academic Press, 1992. - Kharab, A. / Guenther, R. B.: An Introduction to Numerical Methods: A Matlab Approach.
Chapman & Hall / CRC, 2002. - Quarteroni, A. / Sacco, R. / Saleri, F.: Numerical Mathematics.
Springer, 2007. - Stoer, J. / Bulirsch, R.: Introduction to Numerical Analysis.
Springer, 2002. - Süli, E. / Mayers, D.: An Introduction to Numerical Analysis.
Cambridge University Press, 2003.
Publications
Software users' guide:
Preprints
L. Schulz, M. Sawall, N. Kockmann, T. Röder,
Chemometric tools for kinetic investigations of a homogeneously catalysed Sonogashira cross-coupling reaction in flow,
Submitted 2023.
Journal Articles
2023
C. Kubis, M. König, B. Leidecker, D. Selent, H. Schröder, M. Sawall, W. Baumann, A. Spannenberg, A. Brächer, K. Neymeyr, R. Franke, A. Börner,
Interplay between catalyst complexes and dormant states: in situ spectroscopic investigations on a catalyst system for alkene hydroformylation,
ACS Catal. 13 (2023), 5245-5263.
C. Metzger, R. Dolai, S.Reh, H. Keim, M. Schmitz, B. Ökers, M. Sawall, K. Neymeyr, H.-J. Krüger,
A new Type of Valence Tautomerism in Cobalt Dioxolene Complexes – Temperature-Induced Transition from a Cobalt(III) Catecholate to a Low-Spin Cobalt(II) Semiquinonate State,
Chem. Eur. J. (2023).
M. Sawall, T. Andersons, K. Neymeyr,
On the Area of Feasible Solutions for rank-deficient problems: II. The geometric construction
Chemom. Intell. Lab. Syst. 235 (2023), 104782, (4.8 MB. PDF file).
- L. Schulz, P. Stähle, S. Reining, M. Sawall, N. Kockmann, T. Röder,
Multivariate curve resolution for kinetic modeling and scale-up prediction
J. Flow Chem. 13 (2023), 13-19,
- S. Vali Zade, K. Neymeyr, C. Fischer, M. Sawall, H. Abdollahi,
Data point importance: Information ranking in multivariate data.
J. Chemom. 37(1), e3453 (2023)
2022
- M. Sawall, C. Ruckebusch, M. Beese, R. Francke. A. Prudlik, K. Neymeyr,
An active constraint approach to identify essential spectral information in noisy data.
Anal. Chim. Acta 1233 (2022), 340448, (4.8 MB. PDF file).
- A. Olivieri, K. Neymeyr, R. Tauler, M. Sawall,
Noise effects on band boundaries in multivariate curve resolution of three-component systems
Chemom. Intell. Lab. Syst. 228 (2022), 104636.
- T. Andersons, M. Sawall,, K. Neymeyr
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem.
J. Math. Chem. 60, 1750-1780 (2022), (0.3 MB. PDF file).
- M. Sawall, T. Andersons, H. Abdollahi, S. Khodadadi Karimvand, B. Hemmateenejad, K. Neymeyr
Calculation of lower and upper band boundaries for the feasible solutions of rank-deficient multivariate curve resolution problems.
Chemom. Intell. Lab. Syst. 226, 104577 (2022), (0.3 MB. PDF file).
- D. Meinhardt, H. Schröder, J. Hellwig, E. Steimers, A. Friebel , T. Beweries, M. Sawall, E. von Harbou, K. Neymeyr,
Model-based signal tracking in the quantitative analysis of time series of NMR spectra.
J. Magn. Reson. 339, 107212 (2022), (1.6 MB. PDF file).
- A. Olivieri, K. Neymeyr, M. Sawall, R. Tauler,
How noise affects the band boundaries in multivariate curve resolution.
Chemom. Intell. Lab. Syst. 220, 104472 (2022).
2021
K. Neymeyr, M. Beese, M. Sawall,
On properties of EFA plots.
J. Chemom. 35(12), e3381 (2021), (0.8 MB. PDF file).
M. Sawall, C. Fischer, B.J. Elvers, K. Neymeyr,
A multi-method chemometric analysis in spectroelectrochemistry: Case study on molybdenum mono-dithiolene complexes.
Anal. Chim. Acta 1185 (2021), 339065.
- K. Neymeyr, M. Sawall, A.C. Olivieri,
On the signal contribution function with respect to different norms.
J. Chemom. e3363 (2021), (0.2 MB. PDF file). - K. Lindenau, N. Jannsen, M. Rippke, H. Al Hamwi, C. Selle, H.-J. Drexler, A. Spannenberg, M. Sawall, K. Neymeyr, D. Heller, F. Reiß, T. Beweries,
Mechanistic insights into dehydrocoupling of amine boranes using dinuclear zirconocene complexes.
Catal. Sci. Technol. 11 (2021), 4034-4050. - S. Mostafapour, H. Schröder, C. Kubis, M. Sawall, B. Hemmateenejad, K. Neymeyr,
A comparative study of MCR-based kinetic analyses for chemical reaction systems with rate constant ambiguitues.
Chemom. Intell. Lab. Syst. 210 (2021), (1.9 MB. PDF file). - B.J. Elvers, M. Sawall, E. Oberem, K. Heckenberger, R. Ludwig, K. Neymeyr, C. Schulzke, V. Krewald, C. Fischer,
Towards operando IR- and UV-vis-spectroelectrochemistry: a comprehensive matrix factorisation study on sensitive and transient molybdenum and tungsten mono-dithiolene complexes.
Chemistry-Methods 1 (2021), 22-35. - S. Vali Zade, H. Abdollahi, K. Neymeyr, M. Sawall,
Characterization of the unimodality constraint as an effective chemistry-based condition in resolving of chemical processes data.
Microchem. J. 160 (2021), (1.9 MB. PDF file)
2020
- M. Sawall, K. Neymeyr,
On the Area of Feasible Solutions for rank-deficient problems: I. Introduction of a generalized concept.
J. Chemom. 35(3), e3316 (2020), (0.3 MB PDF file). - H. Schröder, C. Ruckebusch, A. Brächer, M. Sawall, D. Meinhardt, C. Kubis, S. Mostafapour, A. Börner, R. Franke, K. Neymeyr,
Reaction rate ambiguities for perturbed spectroscopic data: Theory and implementation.
Anal. Chim. Acta 1137 (2020), 170-180, (1.3 MB PDF file). - M. Sawall, M. Rüdt, J. Hubbuch, K. Neymeyr,
On the analysis of chromatographic biopharmaceutical databycurve resolution techniques in the framework of the area of feasible solutions.
J. Chromatogr. A 1627 (2020), 461420, (2.1 MB PDF file). - S. Roeters, M. Sawall, M. Panman, G. Tordai, M. Koeman, K. Neymeyr, J. Jansen, A. Smilde, S. Woutersen,
Unraveling the mechanism of amyloid formation using advanced vibrational spectroscopy and microscopy.
Biophys. J. 119 (2020), 87-98. - K. Neymeyr, M. Sawall, Z. Rasouli, M. Maeder,
On the avoidance of crossing of singular values in the evolving factor analysis.
J. Chemom. e3217 (2020), (1.1 MB PDF file). - M. Sawall, S. Vali Zade, C. Kubis, H. Schröder, D. Meinhardt, A. Brächer, R. Franke, A. Börner, H. Abdollahi, K. Neymeyr,
On the restrictiveness of equality constraints in multivariate curve resolution.
Chemom. Intell. Lab. Syst. 199 (2020), (1.3 MB PDF file). - K. Neymeyr, A. Golshan, K. Engel, R. Tauler, M. Sawall
Does the signal contribution function attain its extrema on the boundary of the area of feasible solutions?
Chemom. Intell. Lab. Syst. 196 (2020), (1.3 MB PDF file).
2019
- E. Steimers, M. Sawall, R. Behrens, D. Meinhardt, J. Simoneau, K. Münnemann, K. Neymeyr, E. von Harbou,
Application of a new method for simultaneous phase and baseline correction of NMR signals (SINC).
Magn. Reson. Chem. 58 (2019), 260-270, (1.9 MB PDF file). - M. Sawall, H. Schröder, D. Meinhardt, K. Neymeyr
On the ambiguity underlying multivariate curve resolution methods.
Book chapter to be published in Comprehensive Chemometrics, 2nd Edition, Elsevier (2019). - M. Sawall, C. Kubis, H. Schröder, D. Meinhardt, D. Selent, R. Franke, A. Brächer, A. Börner, K. Neymeyr
Multivariate curve resolutions methods and the design of experiments.
J. Chemom. 32(6), e3012 (2019). - S. Vali Zade, M. Sawall, K. Neymeyr, H. Abdollahi
Introducing the monotonicity constraint as an effective chemistry-based condition in self-modeling curve resolution.
Chemom. Intell. Lab. Syst. 190 (2019), 22-32, (1.4 MB PDF file). - H. Schröder, C. Ruckebusch, O. Devos, R. Metivier, M. Sawall, Denise Meinhardt, K. Neymeyr
Analysis of the ambiguity in the determination of quantum yields from spectral data on a photoinduced isomerization.
Chemom. Intell. Lab. Syst. 189 (2019), 88-95, (2.4 MB PDF file).
2018
- K. Neymeyr, M. Sawall
On the set of solutions of the nonnegative matrix factorization problem.
SIAM J. Matrix Anal. Appl. 39 (2018), 1049-1069, (1.0 MB PDF file). - M. Sawall, S. Schmode, H. Schröder, R. Ludwig, K. Neymeyr
A chemometric study in the area of feasible solution of an acid-base titration of N-methyl-6-oxyquinolone.
RSC Adv. 8 (2018), 9922-9932, (0.4 MB PDF file). - M. Sawall, E. von Harbou, A. Moog, R. Behrens, H. Schröder, J. Simoneau, E. Steimers, K. Neymeyr
Multi-objective optimization for an automated and simultaneous phase and baseline correction of NMR spectral data.
J. Magn. Reson. 289 (2018), 132-141, (0.3 MB PDF file). - M. Sawall, A. Moog, C. Kubis, H. Schröder, D. Selent, R. Franke, A. Brächer, A. Börner, K. Neymeyr
Simultaneous construction of dual Borgen plots. II: Algorithmic enhancement for applications to noisy spectral data.
J. Chemom. 32 (2018), n/a, (1.4 MB PDF file).
2017
- M. Sawall, A. Jürß, H. Schröder, K. Neymeyr
Simultaneous construction of dual Borgen plots. I: The case of noise-free data.
J. Chemom. 31 (2017), n/a, (0.4 MB PDF file). - H. Schröder, M. Sawall, C. Kubis, A. Jürß, D. Selent, A. Brächer, A. Börner, R. Franke, K. Neymeyr
Comparative multivariate curve resolution study in the area of feasible solutions
Chemom. Intell. Lab. Syst. 163 (2017), 55-63, (640 kB PDF file). - M. Sawall, K. Neymeyr
A ray casting method for the computation of the area of feasible solutions for multicomponent systems: Theory, applications and FACPACK-implementation.
Anal. Chim. Acta 960 (2017), 40-52, (748 kB PDF file).
2016
- A. Jürß, M. Sawall, K. Neymeyr
On Generalized Borgen Plots. II: The line-moving algorithm and its numerical implementation.
J. Chemom. 30 (2016), 636-650, (180 kB PDF file). - M. Sawall, A. Jürß, H. Schröder, K. Neymeyr
On the analysis and computation of the area of feasible solutions for two-, three- and four-component systems.
Book contribution in volume 30 of Data Handling in Science and Technology, "Resolving Spectral Mixtures", Chapter 5,
Ed. Cyril Ruckebusch, Elsevier 2016, see also (9.7 MB PDF file) - H. Schröder, M. Sawall, C. Kubis, D. Selent, D. Hess, R. Franke, A. Börner, K. Neymeyr
On the ambiguity of the reaction rate constants in multivariate curve resolution for first-order reaction systems.
Anal. Chim. Acta 927 (2016), 21-34, (581 kB PDF file). - N. Rahimdoust, M. Sawall, K. Neymeyr, H. Abdollahi
Investigating the effect of constraints on the accuracy of the area of feasible solutions in the presence of noise with an improved cost function of the polygon inflation algorithm; soft versus hard constrained SMCR.
J. Chemom. 30, 252-267 (2016). (1.3 MB PDF file). - A. Golshan, H. Abdollahi, S. Beyramysoltan, M. Maeder, K. Neymeyr, R. Rajkó, M. Sawall, R. Tauler
A review of recent methods for the determination of ranges of feasible solutions from soft modeling analyses of multivariate data.
Anal. Chim. Acta 911 (2016), 1-13. - K. Neymeyr, M. Sawall
On an SVD-free approach to the complementarity and coupling theory: A note on the elimination of unknowns in sums of dyadic products.
J. Chemom. 30, 30-36 (2016), (115 kB PDF file).
- M. Sawall, C. Kubis, E. Barsch, D. Selent, A. Börner, K. Neymeyr
Peak group analysis for the extraction of pure component spectra.
J. Iran. Chem. Soc. 13 (2016), 191-205, (695 kB PDF file).
2015
- M. Sawall, N. Rahimdoust, C. Kubis, H. Schröder, D. Selent, D. Hess, H. Abdollahi, R. Franke, A. Börner, K. Neymeyr
Soft constraints for reducing the intrinsic rotational ambiguity of the area of feasible solutions.
Chemom. Intell. Lab. Syst. 149 (2015), 140-150, (4.7MB PDF file). - B. Hemmateenejad, Z. Shojaeifard, M. Shamsipur, K. Neymeyr, M. Sawall, A. Mohajeri
Solute-induced perturbation of methanol-water association.
RSC Advances 5 (2015), 71102-71108. - M. Sawall, C. Kubis, A. Börner, D. Selent, K. Neymeyr
A multiresolution approach for the convergence acceleration of multivariate curve resolution methods.
Anal. Chim. Acta 891 (2015), 101-112, (974 kB PDF file). - A. Jürß, M. Sawall, K. Neymeyr
On Generalized Borgen Plots. I: From convex to affine combinations and applications to spectral data.
J. Chemom. 29 (2015), 420-433, (431 kB PDF file).
This paper was awarded by the Kowalski prize 2016 for the "best theoretical paper" in J. Chemom. for the period 2015-2016.
2014
- M. Sawall, C. Kubis, R. Franke, D. Hess, D. Selent, A. Börner, K. Neymeyr
How to apply the complementarity and coupling theorems in MCR methods: Practical implementation and application to the Rhodium-catalyzed hydroformylation.
ACS Catal. 4 (2014), 2836-2843, (635 kB PDF file). - C. Kubis, M. Sawall, A. Block, K. Neymeyr, R. Ludwig, A. Börner, D. Selent
An Operando FTIR Spectroscopic and Kinetic Study of Carbon Monoxide Pressure Influence on Rhodium Catalyzed Olefin Hydroformylation.
Chem. Eur. J. 37 (2014), 11921-11931. - M. Sawall, K. Neymeyr
How to compute the Area of Feasible Solutions, A practical case study and users' guide to FACPACK.
Book contribution in "Current Applications of Chemometrics" edited by M. Khanmohammadi, Chapter 6, pages 97-134,
Nova Science Publishers 2014, ISBN: 978-1-63463-117-4, see also (1.2 MB PDF file). - C. Kubis, W. Bauman, E. Barsch, D. Selent, M. Sawall, R. Ludwig, K. Neymeyr, D. Hess, R. Franke, A. Börner
Investigation into the equilibrium of Iridium catalysts for the hydroformylation of olefins by combining in situ high-pressure FTIR- and NMR-spectroscopy.
ACS Catal. 4 (2014), 2097-2108. - M. Sawall, K. Neymeyr
On the area of feasible solutions and its reduction by the complementarity theorem.
Anal. Chim. Acta 828, 17-26 (2014), (894 kB PDF file). - M. Sawall, K. Neymeyr
A fast polygon inflation algorithm to compute the area of feasible solutions for three component systems. II: Theoretical foundation, inverse polygon inflation and FACPACK implementation.
J. Chemom. 28 (2014), 633-644, (168 kB PDF file).
2013
- M. Sawall, C. Kubis, D. Selent, A. Börner, K. Neymeyr
A fast polygon inflation algorithm to compute the area of feasible solutions for three-component systems. I: Concepts and applications.
J. Chemom. 27 (2013), 106-116, (2.6 MB PDF file).
2012
- M. Sawall, C. Fischer, D. Heller, K. Neymeyr
Reduction of the rotational ambiguity of curve resolution techniques under partial knowledge of the factors. Complementarity and coupling theorems.
J. Chemom. 26 (2012), 526-537, (582 kB PDF file). - M. Sawall, A. Börner, C. Kubis, D. Selent, R. Ludwig, K. Neymeyr
Model-free multivariate curve resolution combined with model-based kinetics: algorithm and applications.
J. Chemom. 26 (2012), 538-548, (1.6 MB PDF file). - C. Kubis, D. Selent, M. Sawall, R. Ludwig, K. Neymeyr, W. Baumann, R. Franke, A. Börner
Exploring between the extremes: Conversion-dependent kinetics of Phosphite-modified hydroformylation catalysis.
Chem. Eur. J. 18 (2012), 8780-8794. - C. Fischer, S. Schulz, H.-J. Drexler, C. Selle, M. Lotz, M.Sawall, K. Neymeyr, D. Heller
The influence of substituents in diphosphine ligands on the hydrogenation activity and selectivity of the corresponding rhodium complexes as exemplified by ButiPhane.
ChemCatChem 4 (2012), 81-88.
2010
- C. Kubis, R. Ludwig, M. Sawall, K. Neymeyr, A. Börner, K.-D. Wiese, D. Hess, R. Franke, D. Selent
A comparative in situ HP-FTIR spectroscopic study of bi- and monodentate Phosphite-modified hydroformylation.
ChemCatChem 2 (2010), 287-295.
Inside cover to this article: ChemCatChem 2 (2010), 230. - K. Neymeyr, M. Sawall and D. Hess
Pure component spectral recovery and constrained matrix factorizations: Concepts and applications.
J. Chemom. 24 (2010), 67-74, (276 kB PDF file).

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