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2010


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Machine Learning Methods for Automatic Image Colorization

Charpiat, G., Bezrukov, I., Hofmann, M., Altun, Y., Schölkopf, B.

In Computational Photography: Methods and Applications, pages: 395-418, Digital Imaging and Computer Vision, (Editors: Lukac, R.), CRC Press, Boca Raton, FL, USA, 2010 (inbook)

Abstract
We aim to color greyscale images automatically, without any manual intervention. The color proposition could then be interactively corrected by user-provided color landmarks if necessary. Automatic colorization is nontrivial since there is usually no one-to-one correspondence between color and local texture. The contribution of our framework is that we deal directly with multimodality and estimate, for each pixel of the image to be colored, the probability distribution of all possible colors, instead of choosing the most probable color at the local level. We also predict the expected variation of color at each pixel, thus defining a non-uniform spatial coherency criterion. We then use graph cuts to maximize the probability of the whole colored image at the global level. We work in the L-a-b color space in order to approximate the human perception of distances between colors, and we use machine learning tools to extract as much information as possible from a dataset of colored examples. The resulting algorithm is fast, designed to be more robust to texture noise, and is above all able to deal with ambiguity, in contrary to previous approaches.

ei

PDF Web [BibTex]

2010


PDF Web [BibTex]


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Probabilistic latent variable models for distinguishing between cause and effect

Mooij, J., Stegle, O., Janzing, D., Zhang, K., Schölkopf, B.

In Advances in Neural Information Processing Systems 23, pages: 1687-1695, (Editors: J Lafferty and CKI Williams and J Shawe-Taylor and RS Zemel and A Culotta), Curran, Red Hook, NY, USA, 24th Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
We propose a novel method for inferring whether X causes Y or vice versa from joint observations of X and Y. The basic idea is to model the observed data using probabilistic latent variable models, which incorporate the effects of unobserved noise. To this end, we consider the hypothetical effect variable to be a function of the hypothetical cause variable and an independent noise term (not necessarily additive). An important novel aspect of our work is that we do not restrict the model class, but instead put general non-parametric priors on this function and on the distribution of the cause. The causal direction can then be inferred by using standard Bayesian model selection. We evaluate our approach on synthetic data and real-world data and report encouraging results.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Structural and Relational Data Mining for Systems Biology Applications

Georgii, E.

Eberhard Karls Universität Tübingen, Germany , 2010 (phdthesis)

ei

Web [BibTex]

Web [BibTex]


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JigPheno: Semantic Feature Extraction in biological images

Karaletsos, T., Stegle, O., Winn, J., Borgwardt, K.

In NIPS, Workshop on Machine Learning in Computational Biology, 2010 (inproceedings)

ei

[BibTex]

[BibTex]


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Nonparametric Tree Graphical Models

Song, L., Gretton, A., Guestrin, C.

In Proceedings of the 13th International Conference on Artificial Intelligence and Statistics, Volume 9 , pages: 765-772, (Editors: YW Teh and M Titterington ), JMLR, AISTATS, 2010 (inproceedings)

ei

PDF [BibTex]

PDF [BibTex]


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Novel machine learning methods for MHC Class I binding prediction

Widmer, C., Toussaint, N., Altun, Y., Kohlbacher, O., Rätsch, G.

In Pattern Recognition in Bioinformatics, pages: 98-109, (Editors: TMH Dijkstra and E Tsivtsivadze and E Marchiori and T Heskes), Springer, Berlin, Germany, 5th IAPR International Conference, PRIB, 2010 (inproceedings)

ei

DOI [BibTex]

DOI [BibTex]


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Bootstrapping Apprenticeship Learning

Boularias, A., Chaib-Draa, B.

In Advances in Neural Information Processing Systems 23, pages: 289-297, (Editors: Lafferty, J. , C. K.I. Williams, J. Shawe-Taylor, R. S. Zemel, A. Culotta), Curran, Red Hook, NY, USA, Twenty-Fourth Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
We consider the problem of apprenticeship learning where the examples, demonstrated by an expert, cover only a small part of a large state space. Inverse Reinforcement Learning (IRL) provides an efficient tool for generalizing the demonstration, based on the assumption that the expert is maximizing a utility function that is a linear combination of state-action features. Most IRL algorithms use a simple Monte Carlo estimation to approximate the expected feature counts under the expert's policy. In this paper, we show that the quality of the learned policies is highly sensitive to the error in estimating the feature counts. To reduce this error, we introduce a novel approach for bootstrapping the demonstration by assuming that: (i), the expert is (near-)optimal, and (ii), the dynamics of the system is known. Empirical results on gridworlds and car racing problems show that our approach is able to learn good policies from a small number of demonstrations.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Distinguishing Causes from Effects using Nonlinear Acyclic Causal Models

Zhang, K., Hyvärinen, A.

In JMLR Workshop and Conference Proceedings, Volume 6, pages: 157-164, (Editors: I Guyon and D Janzing and B Schölkopf), MIT Press, Cambridge, MA, USA, Causality: Objectives and Assessment (NIPS Workshop), 2010 (inproceedings)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Learning the Reward Model of Dialogue POMDPs

Boularias, A., Chinaei, H., Chaib-Draa, B.

NIPS Workshop on Machine Learning for Assistive Technology (MLAT-2010), 2010 (poster)

ei

[BibTex]

[BibTex]


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Population Coding in the Visual System: Statistical Methods and Theory

Macke, J.

Eberhard Karls Universität Tübingen, Germany, 2010 (phdthesis)

ei

[BibTex]

[BibTex]


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Bayesian Methods for Neural Data Analysis

Gerwinn, S.

Eberhard Karls Universität Tübingen, Germany, 2010 (phdthesis)

ei

Web [BibTex]

Web [BibTex]


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Consistent Nonparametric Tests of Independence

Gretton, A., Györfi, L.

Journal of Machine Learning Research, 11, pages: 1391-1423, 2010 (article)

ei

PDF [BibTex]

PDF [BibTex]


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Characteristic Kernels on Structured Domains Excel in Robotics and Human Action Recognition

Danafar, S., Gretton, A., Schmidhuber, J.

In Machine Learning and Knowledge Discovery in Databases, LNCS Vol. 6321, pages: 264-279, (Editors: JL Balcázar and F Bonchi and A Gionis and M Sebag), Springer, Berlin, Germany, ECML PKDD, 2010 (inproceedings)

Abstract
Embedding probability distributions into a sufficiently rich (characteristic) reproducing kernel Hilbert space enables us to take higher order statistics into account. Characterization also retains effective statistical relation between inputs and outputs in regression and classification. Recent works established conditions for characteristic kernels on groups and semigroups. Here we study characteristic kernels on periodic domains, rotation matrices, and histograms. Such structured domains are relevant for homogeneity testing, forward kinematics, forward dynamics, inverse dynamics, etc. Our kernel-based methods with tailored characteristic kernels outperform previous methods on robotics problems and also on a widely used benchmark for recognition of human actions in videos.

ei

DOI [BibTex]

DOI [BibTex]


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Inferring latent task structure for Multitask Learning by Multiple Kernel Learning

Widmer, C., Toussaint, N., Altun, Y., Rätsch, G.

BMC Bioinformatics, 11 Suppl 8, pages: S5, 2010 (article)

Abstract
The lack of sufficient training data is the limiting factor for many Machine Learning applications in Computational Biology. If data is available for several different but related problem domains, Multitask Learning algorithms can be used to learn a model based on all available information. In Bioinformatics, many problems can be cast into the Multitask Learning scenario by incorporating data from several organisms. However, combining information from several tasks requires careful consideration of the degree of similarity between tasks. Our proposed method simultaneously learns or refines the similarity between tasks along with the Multitask Learning classifier. This is done by formulating the Multitask Learning problem as Multiple Kernel Learning, using the recently published q-Norm MKL algorithm.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Movement extraction by detecting dynamics switches and repetitions

Chiappa, S., Peters, J.

In Advances in Neural Information Processing Systems 23, pages: 388-396, (Editors: Lafferty, J. , C. K.I. Williams, J. Shawe-Taylor, R. S. Zemel, A. Culotta), Curran, Red Hook, NY, USA, Twenty-Fourth Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
Many time-series such as human movement data consist of a sequence of basic actions, e.g., forehands and backhands in tennis. Automatically extracting and characterizing such actions is an important problem for a variety of different applications. In this paper, we present a probabilistic segmentation approach in which an observed time-series is modeled as a concatenation of segments corresponding to different basic actions. Each segment is generated through a noisy transformation of one of a few hidden trajectories representing different types of movement, with possible time re-scaling. We analyze three different approximation methods for dealing with model intractability, and demonstrate how the proposed approach can successfully segment table tennis movements recorded using a robot arm as haptic input device.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Approaches Based on Support Vector Machine to Classification of Remote Sensing Data

Bruzzone, L., Persello, C.

In Handbook of Pattern Recognition and Computer Vision, pages: 329-352, (Editors: Chen, C.H.), ICP, London, UK, 2010 (inbook)

Abstract
This chapter presents an extensive and critical review on the use of kernel methods and in particular of support vector machines (SVMs) in the classification of remote-sensing (RS) data. The chapter recalls the mathematical formulation and the main theoretical concepts related to SVMs, and discusses the motivations at the basis of the use of SVMs in remote sensing. A review on the main applications of SVMs in classification of remote sensing is given, presenting a literature survey on the use of SVMs for the analysis of different kinds of RS images. In addition, the most recent methodological developments related to SVM-based classification techniques in RS are illustrated by focusing on semisupervised, domain adaptation, and context sensitive approaches. Finally, the most promising research directions on SVM in RS are identified and discussed.

ei

Web [BibTex]

Web [BibTex]


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Space-Variant Single-Image Blind Deconvolution for Removing Camera Shake

Harmeling, S., Hirsch, M., Schölkopf, B.

In Advances in Neural Information Processing Systems 23, pages: 829-837, (Editors: J Lafferty and CKI Williams and J Shawe-Taylor and RS Zemel and A Culotta), Curran, Red Hook, NY, USA, 24th Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
Modelling camera shake as a space-invariant convolution simplifies the problem of removing camera shake, but often insufficiently models actual motion blur such as those due to camera rotation and movements outside the sensor plane or when objects in the scene have different distances to the camera. In an effort to address these limitations, (i) we introduce a taxonomy of camera shakes, (ii) we build on a recently introduced framework for space-variant filtering by Hirsch et al. and a fast algorithm for single image blind deconvolution for space-invariant filters by Cho and Lee to construct a method for blind deconvolution in the case of space-variant blur, and (iii), we present an experimental setup for evaluation that allows us to take images with real camera shake while at the same time recording the spacevariant point spread function corresponding to that blur. Finally, we demonstrate that our method is able to deblur images degraded by spatially-varying blur originating from real camera shake, even without using additionally motion sensor information.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Getting lost in space: Large sample analysis of the resistance distance

von Luxburg, U., Radl, A., Hein, M.

In Advances in Neural Information Processing Systems 23, pages: 2622-2630, (Editors: Lafferty, J. , C. K.I. Williams, J. Shawe-Taylor, R. S. Zemel, A. Culotta), Curran, Red Hook, NY, USA, Twenty-Fourth Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
The commute distance between two vertices in a graph is the expected time it takes a random walk to travel from the first to the second vertex and back. We study the behavior of the commute distance as the size of the underlying graph increases. We prove that the commute distance converges to an expression that does not take into account the structure of the graph at all and that is completely meaningless as a distance function on the graph. Consequently, the use of the raw commute distance for machine learning purposes is strongly discouraged for large graphs and in high dimensions. As an alternative we introduce the amplified commute distance that corrects for the undesired large sample effects.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Distinguishing between cause and effect

Mooij, J., Janzing, D.

In JMLR Workshop and Conference Proceedings: Volume 6, pages: 147-156, (Editors: Guyon, I. , D. Janzing, B. Schölkopf), MIT Press, Cambridge, MA, USA, Causality: Objectives and Assessment (NIPS Workshop) , 2010 (inproceedings)

Abstract
We describe eight data sets that together formed the CauseEffectPairs task in the Causality Challenge #2: Pot-Luck competition. Each set consists of a sample of a pair of statistically dependent random variables. One variable is known to cause the other one, but this information was hidden from the participants; the task was to identify which of the two variables was the cause and which one the effect, based upon the observed sample. The data sets were chosen such that we expect common agreement on the ground truth. Even though part of the statistical dependences may also be due to hidden common causes, common sense tells us that there is a significant cause-effect relation between the two variables in each pair. We also present baseline results using three different causal inference methods.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Clustering with Neighborhood Graphs

Maier, M.

Universität des Saarlandes, Saarbrücken, Germany, 2010 (phdthesis)

ei

Web [BibTex]

Web [BibTex]


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Information-theoretic inference of common ancestors

Steudel, B., Ay, N.

Computing Research Repository (CoRR), abs/1010.5720, pages: 18, 2010 (techreport)

ei

Web [BibTex]

Web [BibTex]


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Erste Erfahrungen bei der Beurteilung hämato-onkologischer Krankheitsmanifestationen an den Extremitäten mit einem PET/MRT-Hybridsystem.

Sauter, A., Boss, A., Kolb, A., Mantlik, F., Bethge, W., Kanz, L., Pfannenberg, C., Stegger, L., Pichler, B., Claussen, C., Horger, M.

Thieme Verlag, Stuttgart, Germany, 91. Deutscher R{\"o}ntgenkongress, 2010 (poster)

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Detecting the mincut in sparse random graphs

Köhler, R.

Eberhard Karls Universität Tübingen, Germany, 2010 (diplomathesis)

ei

[BibTex]

[BibTex]


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A wider view on encoding and decoding in the visual brain-computer interface speller system

Martens, S.

Eberhard Karls Universität Tübingen, Germany, 2010 (phdthesis)

ei

[BibTex]


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Kernel Methods for Detecting the Direction of Time Series

Peters, J., Janzing, D., Gretton, A., Schölkopf, B.

In Advances in Data Analysis, Data Handling and Business Intelligence, pages: 57-66, (Editors: A Fink and B Lausen and W Seidel and A Ultsch), Springer, Berlin, Germany, 32nd Annual Conference of the Gesellschaft f{\"u}r Klassifikation e.V. (GfKl), 2010 (inproceedings)

Abstract
We propose two kernel based methods for detecting the time direction in empirical time series. First we apply a Support Vector Machine on the finite-dimensional distributions of the time series (classification method) by embedding these distributions into a Reproducing Kernel Hilbert Space. For the ARMA method we fit the observed data with an autoregressive moving average process and test whether the regression residuals are statistically independent of the past values. Whenever the dependence in one direction is significantly weaker than in the other we infer the former to be the true one. Both approaches were able to detect the direction of the true generating model for simulated data sets. We also applied our tests to a large number of real world time series. The ARMA method made a decision for a significant fraction of them, in which it was mostly correct, while the classification method did not perform as well, but still exceeded chance level.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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Switched Latent Force Models for Movement Segmentation

Alvarez, M., Peters, J., Schölkopf, B., Lawrence, N.

In Advances in neural information processing systems 23, pages: 55-63, (Editors: J Lafferty and CKI Williams and J Shawe-Taylor and RS Zemel and A Culotta), Curran, Red Hook, NY, USA, 24th Annual Conference on Neural Information Processing Systems (NIPS), 2010 (inproceedings)

Abstract
Latent force models encode the interaction between multiple related dynamical systems in the form of a kernel or covariance function. Each variable to be modeled is represented as the output of a differential equation and each differential equation is driven by a weighted sum of latent functions with uncertainty given by a Gaussian process prior. In this paper we consider employing the latent force model framework for the problem of determining robot motor primitives. To deal with discontinuities in the dynamical systems or the latent driving force we introduce an extension of the basic latent force model, that switches between different latent functions and potentially different dynamical systems. This creates a versatile representation for robot movements that can capture discrete changes and non-linearities in the dynamics. We give illustrative examples on both synthetic data and for striking movements recorded using a BarrettWAM robot as haptic input device. Our inspiration is robot motor primitives, but we expect our model to have wide application for dynamical systems including models for human motion capture data and systems biology.

ei

PDF Web [BibTex]

PDF Web [BibTex]


Molecular QED of coherent and incoherent sum-frequency and second-harmonic generation in chiral liquids in the presence of a static electric field
Molecular QED of coherent and incoherent sum-frequency and second-harmonic generation in chiral liquids in the presence of a static electric field

Fischer, P., Salam, A.

MOLECULAR PHYSICS, 108(14):1857-1868, 2010 (article)

Abstract
Coherent second-order nonlinear optical processes are symmetry forbidden in centrosymmetric environments in the electric-dipole approximation. In liquids that contain chiral molecules, however, and which therefore lack mirror image symmetry, coherent sum-frequency generation is possible, whereas second-harmonic generation remains forbidden. Here we apply the theory of molecular quantum electrodynamics to the calculation of the matrix element, transition rate, and integrated signal intensity for sum-frequency and second-harmonic generation taking place in a chiral liquid in the presence and absence of a static electric field, to examine which coherent and incoherent processes exist in the electric-dipole approximation in liquids. Third- and fourth-order time-dependent perturbation theory is employed in combination with single-sided Feynman diagrams to evaluate two contributions arising from static field-free and field-induced processes. It is found that, in addition to the coherent term, an incoherent process exists for sum-frequency generation in liquids. Surprisingly, in the case of dc-field-induced second-harmonic generation, the incoherent contribution is found to always vanish for isotropic chiral liquids even though hyper-Rayleigh second-harmonic generation and electric-field-induced second-harmonic generation are both independently symmetry allowed in any liquid.

pf

DOI [BibTex]

1998


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SVMs — a practical consequence of learning theory

Schölkopf, B.

IEEE Intelligent Systems and their Applications, 13(4):18-21, July 1998 (article)

Abstract
My first exposure to Support Vector Machines came this spring when heard Sue Dumais present impressive results on text categorization using this analysis technique. This issue's collection of essays should help familiarize our readers with this interesting new racehorse in the Machine Learning stable. Bernhard Scholkopf, in an introductory overview, points out that a particular advantage of SVMs over other learning algorithms is that it can be analyzed theoretically using concepts from computational learning theory, and at the same time can achieve good performance when applied to real problems. Examples of these real-world applications are provided by Sue Dumais, who describes the aforementioned text-categorization problem, yielding the best results to date on the Reuters collection, and Edgar Osuna, who presents strong results on application to face detection. Our fourth author, John Platt, gives us a practical guide and a new technique for implementing the algorithm efficiently.

ei

PDF Web DOI [BibTex]

1998


PDF Web DOI [BibTex]


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Prior knowledge in support vector kernels

Schölkopf, B., Simard, P., Smola, A., Vapnik, V.

In Advances in Neural Information Processing Systems 10, pages: 640-646 , (Editors: M Jordan and M Kearns and S Solla ), MIT Press, Cambridge, MA, USA, Eleventh Annual Conference on Neural Information Processing (NIPS), June 1998 (inproceedings)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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From regularization operators to support vector kernels

Smola, A., Schölkopf, B.

In Advances in Neural Information Processing Systems 10, pages: 343-349, (Editors: M Jordan and M Kearns and S Solla), MIT Press, Cambridge, MA, USA, 11th Annual Conference on Neural Information Processing (NIPS), June 1998 (inproceedings)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Learning view graphs for robot navigation

Franz, M., Schölkopf, B., Mallot, H., Bülthoff, H.

Autonomous Robots, 5(1):111-125, March 1998 (article)

Abstract
We present a purely vision-based scheme for learning a topological representation of an open environment. The system represents selected places by local views of the surrounding scene, and finds traversable paths between them. The set of recorded views and their connections are combined into a graph model of the environment. To navigate between views connected in the graph, we employ a homing strategy inspired by findings of insect ethology. In robot experiments, we demonstrate that complex visual exploration and navigation tasks can thus be performed without using metric information.

ei

PDF PDF DOI [BibTex]

PDF PDF DOI [BibTex]


Surface second-order nonlinear optical activity
Surface second-order nonlinear optical activity

Fischer, P., Buckingham, A.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 15(12):2951-2957, 1998 (article)

Abstract
Following the recent observation of a large second-harmonic intensity difference from a monolayer of chiral molecules with left and right circularly polarized light, the scattering theory is generalized and extended to predict linear and circular intensity differences for the more Versatile sum-frequency spectroscopy. Estimates indicate that intensity differences should be detectable for a typical experimental arrangement. The second-order nonlinear surface susceptibility tensor is given for different surface point groups in the electric dipole approximation; it is shown that nonlinear optical activity phenomena unambiguously probe molecular chirality only for molecular monolayers that are symmetric about the normal. Other surface symmetries can give rise to intensity differences from monolayers composed of achiral molecules. A water surface is predicted to show Linear and nonlinear optical activity in the presence of an electric field parallel to the surface. (C) 1998 Optical Society of America {[}S0740-3224(98)01311-3] OCIS codes: 190.0190, 190.4350, 240.6490.

pf

DOI [BibTex]

DOI [BibTex]


Linear electro-optic effect in optically active liquids
Linear electro-optic effect in optically active liquids

Buckingham, A., Fischer, P.

CHEMICAL PHYSICS LETTERS, 297(3-4):239-246, 1998 (article)

Abstract
A linear effect of an electrostatic field F on the intensity of sum- and difference-frequency generation in a chiral liquid is predicted. It arises in the electric dipole approximation. The effect changes sign with the enantiomer and on reversing the direction of the electrostatic field. The sum-frequency generator chi(alpha beta gamma)((2)) (-omega(3);omega(1),omega(2)), where omega(3) = omega(1) + omega(2), and the electric field-induced sum-frequency generator chi(alpha beta gamma delta)((3))(-omega(3);omega(1),omega(2),0)F-delta interfere and their contributions to the scattering power can be distinguished. Encouraging predictions are given for a typical experimental arrangement. (C) 1998 Elsevier Science B.V. All rights reserved.

pf

DOI [BibTex]

DOI [BibTex]


Monolayers of hexadecyltrimethylammonium p-tosylate at the air-water interface. 1. Sum-frequency spectroscopy
Monolayers of hexadecyltrimethylammonium p-tosylate at the air-water interface. 1. Sum-frequency spectroscopy

Bell, G., Li, Z., Bain, C., Fischer, P., Duffy, D.

JOURNAL OF PHYSICAL CHEMISTRY B, 102(47):9461-9472, 1998 (article)

Abstract
Sum-frequency vibrational spectroscopy has been used to determine the structure of monolayers of the cationic surfactant, hexadecyltrimethylammonium p-tosylate (C(16)TA(+)Ts(-)), at the surface of water. Selective deuteration of the cation or the anion allowed the separate detection of sum-frequency spectra of the surfactant and of counterions that are bound to the monolayer. The p-tosylate ions an oriented with their methyl groups pointing away from the aqueous subphase and with the C-2 axis tilted, on average, by 30-40 degrees from the surface normal. The vibrational spectra of C(16)TA(+) indicate that the number of gauche defects in the monolayer does not change dramatically when bromide counterions are replaced by p-tosylate. The ends of the hydrocarbon chains of C16TA+ are, however, tilted much further from the surface normal in the presence of p-tosylate than in the presence of bromide. A quantitative analysis of the sum-frequency spectra requires a knowledge of the molecular hyperpolarizability tensor: the role of ab initio calculations and Raman spectroscopy in determining the components of this tensor is discussed.

pf

DOI [BibTex]

DOI [BibTex]


Ultraviolet resonance Raman study of drug binding in dihydrofolate reductase, gyrase, and catechol O-methyltransferase
Ultraviolet resonance Raman study of drug binding in dihydrofolate reductase, gyrase, and catechol O-methyltransferase

Couling, V., Fischer, P., Klenerman, D., Huber, W.

BIOPHYSICAL JOURNAL, 75(2):1097-1106, 1998 (article)

Abstract
This paper presents a study of the use of ultraviolet resonance Raman (UVRR) spectroscopic methods as a means of elucidating aspects of drug-protein interactions. Some of the RR vibrational bands of the aromatic amino acids tyrosine and tryptophan are sensitive to the microenvironment, and the use of UV excitation radiation allows selective enhancement of the spectral features of the aromatic amino acids, enabling observation specifically of their change in microenvironment upon drug binding. The three drug-protein systems investigated in this study are dihydrofolate reductase with its inhibitor trimethoprim, gyrase with novobiocin, and catechol O-methyltransferase with dinitrocatechol. It is demonstrated that UVRR spectroscopy has adequate sensitivity to be a useful means of detecting drug-protein interactions in those systems for which the electronic absorption of the aromatic amino acids changes because of hydrogen bonding and/or possible dipole-dipole and dipole-polarizability interactions with the ligand.

pf

DOI [BibTex]

DOI [BibTex]