The Chemical Space of Flavours

The flavour of foods is determined by the interaction of taste molecules with receptors in the mouth, and fragrances or aroma with receptors in the upper part of the nose. Here, we discuss the properties of taste and fragrance molecules, from the public databases Superscent, Flavornet, SuperSweet and BitterDB, taken collectively as flavours, in the perspective of the chemical space. We survey simple descriptor profiles in comparison with the public collections ChEMBL (bioactive small molecules), ZINC (commercial drug-like molecules) and GDB-13 (all possible organic molecules up to 13 atoms of C, N, O, S, Cl). A global analysis of the chemical space of flavours is also presented based on molecular quantum numbers (MQN) and SMILES fingerprints (SMIfp). While taste molecules span a very broad property range, fragrances occupy a narrow area of the chemical space consisting of generally very small and relatively nonpolar molecules distinct of standard drug molecules. Proximity searching in the chemical space is exemplified as a simple method to facilitate the search for new fragrances.

CODE ultra-rapid product series for the IGS

CODE, the Center for Orbit Determination in Europe, is a joint venture of the following four institutions: Astronomical Institute, University of Bern (AIUB), Bern, Switzerland; Federal Office of Topography swisstopo, Wabern, Switzerland; Federal Agency of Cartography and Geodesy (BKG), Frankfurt a. M., Germany; Institut für Astronomische und Physikalische Geodäsie, Technische Universität München (IAPG, TUM), Munich, Germany. It acts as a global analysis center of the International GNSS Service (IGS). The operational computations are performed at AIUB using the latest development version of the Bernese GNSS Software. In this context an ultra-rapid solution series is generated considering GPS and GLONASS satellites. It is updated several times per day and contains 24 hours of observed and 24 hours of predicted orbit interval. More details are available in: Lutz, S., G. Beutler, S. Schaer, R. Dach, A. Jäggi; 2014: CODE's new ultra-rapid orbit and ERP products for the IGS. GPS Solutions. DOI 10.1007/s10291-014-0432-2

CODE repro2 product series for the IGS

CODE, the Center for Orbit Determination in Europe, is a joint venture of the following four institutions: • Astronomical Institute, University of Bern (AIUB), Bern, Switzerland • Federal Office of Topography swisstopo, Wabern, Switzerland • Federal Agency of Cartography and Geodesy (BKG), Frankfurt a. M., Germany • Institut für Astronomische und Physikalische Geodäsie, Technische Universität München (IAPG, TUM), Munich, Germany It acts as a global analysis center of the International GNSS Service (IGS, Dow et al, 2009). The operational computations are performed at AIUB using the latest development version of the Bernese GNSS Software (Dach et al., 2015). In this context the contribution to the IGS repro02 effort is generated considering only the GPS satellites between 1994 and 2001 as well as the GPS and GLONASS satellites from 2002 to the end of 2013.

CODE rapid product series for the IGS

CODE, the Center for Orbit Determination in Europe, is a joint venture of the following four institutions: Astronomical Institute, University of Bern (AIUB), Bern, Switzerland;Federal Office of Topography swisstopo, Wabern, Switzerland; Federal Agency of Cartography and Geodesy (BKG), Frankfurt a. M., Germany; Institut für Astronomische und Physikalische Geodäsie, Technische Universität München (IAPG, TUM), Munich, Germany. It acts as a global analysis center of the International GNSS Service (IGS). The operational computations are performed at AIUB using the latest development version of the Bernese GNSS Software (Dach et al., 2015). In this context a rapid solution series is generated considering all active GPS and GLONASS satellites. It contains 24 hours of observed orbits and published at the day after the observations.

CODE final product series for the IGS

CODE, the Center for Orbit Determination in Europe, is a joint venture of the following four institutions:Astronomical Institute, University of Bern (AIUB), Bern, Switzerland; Federal Office of Topography swisstopo, Wabern, Switzerland; Federal Agency of Cartography and Geodesy (BKG), Frankfurt a. M., Germany; Institut für Astronomische und Physikalische Geodäsie, Technische Universität München (IAPG, TUM), Munich, Germany. It acts as a global analysis center of the International GNSS Service (IGS). The operational computations are performed at AIUB using the latest development version of the Bernese GNSS Software. In this context a final solution series is generated considering all active GPS and GLONASS satellites. It is published in daily files with a delay of about two weeks.

CODE product series for the IGS-MGEX project

CODE, the Center for Orbit Determination in Europe, is a joint venture of the following four institutions: Astronomical Institute, University of Bern (AIUB), Bern, Switzerland; Federal Office of Topography swisstopo, Wabern, Switzerland; Federal Agency of Cartography and Geodesy (BKG), Frankfurt a. M., Germany; Institut für Astronomische und Physikalische Geodäsie, Technische Universität München (IAPG, TUM), Munich, Germany. It acts as a global analysis center of the International GNSS Service (IGS). The operational computations are performed at AIUB using the latest development version of the Bernese GNSS Software. In this context a multi-GNSS solution is generated considering all active GPS, GLONASS, Galileo, BeiDou (expect for GEOs), and QZSS satellites as a contribution to the IGS-MGEX project. The results are published with a delay of about two weeks.

The CODE MGEX orbit and clock solution

The Center for Orbit Determination in Europe (CODE) is contributing as a global Analysis center to the International GNSS Service (IGS) since many years. The processing of GPS and GLONASS data is well established in CODE’s ultra-rapid, rapid, and final product lines. With the introduction of new signals for the established and new GNSS, new challenges and opportunities are arising for the GNSS data management and processing. The IGS started the Multi-GNSS-EXperiment (MGEX) in 2012 in order to gain first experience with the new data formats and to develop new strategies for making optimal use of these additional measurements. CODE has started to contribute to IGS MGEX with a consistent, rigorously combined triple-system orbit solution (GPS, GLONASS, and Galileo). SLR residuals for the computed Galileo satellite orbits are of the order of 10 cm. Furthermore CODE established a GPS and Galileo clock solution. A quality assessment shows that these experimental orbit and clock products allow even a Galileo-only precise point positioning (PPP) with accuracies on the decimeter- (static PPP) to meter-level (kinematic PPP) for selected stations.

Imaging the South Pole-Aitken basin in backscattered neutral hydrogen atoms

The lunar surface is very efficient in reflecting impinging solar wind ions as energetic neutral atoms (ENAs). A global analysis of lunar hydrogen ENAs showed that on average 16% of the solar wind protons are reflected, and that the reflected fraction can range from less than 8% to more than 24%, depending on location. It is established that magnetic anomalies reduce the flux of backscattered hydrogen ENAs by screening-off a fraction of the impinging solar wind. The effects of the surface properties, such as porosity, roughness, chemical composition, and extent of weathering, were not known. In this paper, we conduct an in-depth analysis of ENA observations of the South Pole-Aitken basin to determine which of the surface properties might be responsible for the observed variation in the integral ENA flux. The South Pole-Aitken basin with its highly variable surface properties is an ideal object for such studies. It is very deep, possesses strikingly elevated concentrations in iron and thorium, has a low albedo and coincides with a cluster of strong magnetic anomalies located on the northern rim of the basin. Our analysis shows that whereas, as expected, the magnetic anomalies can account well for the observed ENA depletion at the South Pole-Aitken basin, none of the other surface properties seem to influence the ENA reflection efficiency. Therefore, the integral flux of backscattered hydrogen ENAs is mainly determined by the impinging plasma flux and ENA imaging of backscattered hydrogen captures the electrodynamics of the plasma at the surface. We cannot exclude minor effects by surface features. (C) 2015 Elsevier Ltd. All rights reserved.

Nitrogen fuelling of the pelagic food web of the Tropical Atlantic

We estimated the relative contribution of atmospheric Nitrogen (N) input (wet and dry deposition and N fixation) to the epipelagic food web by measuring N isotopes of different functional groups of epipelagic zooplankton along 23°W (17°N-4°S) and 18°N (20-24°W) in the Eastern Tropical Atlantic. Results were related to water column observations of nutrient distribution and vertical diffusive flux as well as colony abundance of Trichodesmium obtained with an Underwater Vision Profiler (UVP5). The thickness and depth of the nitracline and phosphocline proved to be significant predictors of zooplankton stable N isotope values. Atmospheric N input was highest (61% of total N) in the strongly stratified and oligotrophic region between 3 and 7°N, which featured very high depth-integrated Trichodesmium abundance (up to 9.4×104 colonies m-2), strong thermohaline stratification and low zooplankton delta15N (~2 per mil). Relative atmospheric N input was lowest south of the equatorial upwelling between 3 and 5°S (27%). Values in the Guinea Dome region and north of Cape Verde ranged between 45 and 50%, respectively. The microstructure-derived estimate of the vertical diffusive N flux in the equatorial region was about one order of magnitude higher than in any other area (approximately 8 mmol m-2 d 1). At the same time, this region received considerable atmospheric N input (35% of total). In general, zooplankton delta15N and Trichodesmium abundance were closely correlated, indicating that N fixation is the major source of atmospheric N input. Although Trichodesmium is not the only N fixing organism, its abundance can be used with high confidence to estimate the relative atmospheric N input in the tropical Atlantic (r2 = 0.95). Estimates of absolute N fixation rates are two- to tenfold higher than incubation-derived rates reported for the same regions. Our approach integrates over large spatial and temporal scales and also quantifies fixed N released as dissolved inorganic and organic N. In a global analysis, it may thus help to close the gap in oceanic N budgets.

Abstract multiple specialization and its application to program parallelization.

Program specialization optimizes programs for known valúes of the input. It is often the case that the set of possible input valúes is unknown, or this set is infinite. However, a form of specialization can still be performed in such cases by means of abstract interpretation, specialization then being with respect to abstract valúes (substitutions), rather than concrete ones. We study the múltiple specialization of logic programs based on abstract interpretation. This involves in principie, and based on information from global analysis, generating several versions of a program predicate for different uses of such predicate, optimizing these versions, and, finally, producing a new, "multiply specialized" program. While múltiple specialization has received theoretical attention, little previous evidence exists on its practicality. In this paper we report on the incorporation of múltiple specialization in a parallelizing compiler and quantify its effects. A novel approach to the design and implementation of the specialization system is proposed. The resulting implementation techniques result in identical specializations to those of the best previously proposed techniques but require little or no modification of some existing abstract interpreters. Our results show that, using the proposed techniques, the resulting "abstract múltiple specialization" is indeed a relevant technique in practice. In particular, in the parallelizing compiler application, a good number of run-time tests are eliminated and invariants extracted automatically from loops, resulting generally in lower overheads and in several cases in increased speedups.

Some challenges for constraint programming

We propose a number of challenges for future constraint programming systems, including improvements in implementation technology (using global analysis based optimization and parallelism), debugging facilities, and the extensión of the application domain to distributed, global programming. We also briefly discuss how we are exploring techniques to meet these challenges in the context of the development of the CIAO constraint logic programming system.

Compile-time derivation of variable dependency using abstract interpretation

Traditional schemes for abstract interpretation-based global analysis of logic programs generally focus on obtaining procedure argument mode and type information. Variable sharing information is often given only the attention needed to preserve the correctness of the analysis. However, such sharing information can be very useful. In particular, it can be used for predicting runtime goal independence, which can eliminate costly run-time checks in and-parallel execution. In this paper, a new algorithm for doing abstract interpretation in logic programs is described which concentrates on inferring the dependencies of the terms bound to program variables with increased precisión and at all points in the execution of the program, rather than just at a procedure level. Algorithms are presented for computing abstract entry and success substitutions which extensively keep track of variable aliasing and term dependence information. In addition, a new, abstract domain independent ñxpoint algorithm is presented and described in detail. The algorithms are illustrated with examples. Finally, results from an implementation of the abstract interpreter are presented.

Efficient local unfolding with ancestor stacks for full prolog

The integration of powerful partial evaluation methods into practical compilers for logic programs is still far from reality. This is related both to 1) efficiency issues and to 2) the complications of dealing with practical programs. Regarding efnciency, the most successful unfolding rules used nowadays are based on structural orders applied over (covering) ancestors, i.e., a subsequence of the atoms selected during a derivation. Unfortunately, maintaining the structure of the ancestor relation during unfolding introduces significant overhead. We propose an efficient, practical local unfolding rule based on the notion of covering ancestors which can be used in combination with any structural order and allows a stack-based implementation without losing any opportunities for specialization. Regarding the second issue, we propose assertion-based techniques which allow our approach to deal with real programs that include (Prolog) built-ins and external predicates in a very extensible manner. Finally, we report on our implementation of these techniques in a practical partial evaluator, embedded in a state of the art compiler which uses global analysis extensively (the Ciao compiler and, specifically, its preprocessor CiaoPP). The performance analysis of the resulting system shows that our techniques, in addition to dealing with practical programs, are also significantly more efficient in time and somewhat more efficient in memory than traditional tree-based implementations.