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See detailKrichever-Novikov type algebras. Definitions and Results
Schlichenmaier, Martin UL

E-print/Working paper (2018)

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See detailHow does it feel to be a Third Country - Considerations on Brexit for Financial Services
Zetzsche, Dirk Andreas UL; Lehmann, M.

in Complexity's Embrace: The International Law Implications of Brexit (2018)

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See detailPersonalized risk prediction of postoperative cognitive impairment - rationale for the EU-funded BioCog project.
Winterer, G.; Androsova, Ganna UL; Bender, O. et al

in European psychiatry : the journal of the Association of European Psychiatrists (2018), 50

Postoperative cognitive impairment is among the most common medical complications associated with surgical interventions - particularly in elderly patients. In our aging society, it is an urgent medical ... [more ▼]

Postoperative cognitive impairment is among the most common medical complications associated with surgical interventions - particularly in elderly patients. In our aging society, it is an urgent medical need to determine preoperative individual risk prediction to allow more accurate cost-benefit decisions prior to elective surgeries. So far, risk prediction is mainly based on clinical parameters. However, these parameters only give a rough estimate of the individual risk. At present, there are no molecular or neuroimaging biomarkers available to improve risk prediction and little is known about the etiology and pathophysiology of this clinical condition. In this short review, we summarize the current state of knowledge and briefly present the recently started BioCog project (Biomarker Development for Postoperative Cognitive Impairment in the Elderly), which is funded by the European Union. It is the goal of this research and development (R&D) project, which involves academic and industry partners throughout Europe, to deliver a multivariate algorithm based on clinical assessments as well as molecular and neuroimaging biomarkers to overcome the currently unsatisfying situation. [less ▲]

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See detailDextran adsorption onto red blood cells revisited: single cell quantification by laser tweezers combined with microfluidics
Lee, K.; Shirshin, E.; Rovnyagina, N. et al

in Biomedical Optics Express (2018)

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See detailEntanglement of Approximate Quantum Strategies in XOR Games
Ostrev, Dimiter UL; Vidick, Thomas

in Quantum Information and Computation (2018), 18(7&8), 06170631

We characterize the amount of entanglement that is sufficient to play any XOR game near-optimally. We show that for any XOR game $G$ and $\eps>0$ there is an $\eps$-optimal strategy for $G$ using $\lceil ... [more ▼]

We characterize the amount of entanglement that is sufficient to play any XOR game near-optimally. We show that for any XOR game $G$ and $\eps>0$ there is an $\eps$-optimal strategy for $G$ using $\lceil \eps^{-1} \rceil$ ebits of entanglement, irrespective of the number of questions in the game. By considering the family of XOR games CHSH($n$) introduced by Slofstra (Jour. Math. Phys. 2011), we show that this bound is nearly tight: for any $\eps>0$ there is an $n = \Theta(\eps^{-1/5})$ such that $\Omega(\eps^{-1/5})$ ebits are required for any strategy achieving bias that is at least a multiplicative factor $(1-\eps)$ from optimal in CHSH($n$). [less ▲]

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See detailExpanding the use of spectral libraries in proteomics.
Deutsch, Eric W.; Perez-Riverol, Yasset; Chalkley, Robert J. et al

in Journal of proteome research (2018)

The 2017 Dagstuhl Seminar on Computational Proteomics provided an opportunity for a broad discussion on the current state and future directions of the generation and use of peptide tandem mass ... [more ▼]

The 2017 Dagstuhl Seminar on Computational Proteomics provided an opportunity for a broad discussion on the current state and future directions of the generation and use of peptide tandem mass spectrometry spectral libraries. Their use in proteomics is growing slowly, but there are multiple challenges in the field that must be addressed to further increase the adoption of spectral libraries and related techniques. The primary bottlenecks are the paucity of high quality and comprehensive libraries and the general difficulty of adopting spectral library searching into existing workflows. There are several existing spectral library formats, but none capture a satisfactory level of metadata; therefore a logical next improvement is to design a more advanced, Proteomics Standards Initiative-approved spectral library format that can encode all of the desired metadata. The group discussed a series of metadata requirements organized into three designations of completeness or quality, tentatively dubbed bronze, silver, and gold. The metadata can be organized at four different levels of granularity: at the collection (library) level, at the individual entry (peptide ion) level, at the peak (fragment ion) level, and at the peak annotation level. Strategies for encoding mass modifications in a consistent manner and the requirement for encoding high-quality and commonly-seen but as-yet-unidentified spectra were discussed. The group also discussed related topics, including strategies for comparing two spectra, techniques for generating representative spectra for a library, approaches for selection of optimal signature ions for targeted workflows, and issues surrounding the merging of two or more libraries into one. We present here a review of this field and the challenges that the community must address in order to accelerate the adoption of spectral libraries in routine analysis of proteomics datasets. [less ▲]

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See detailExploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry.
Alygizakis, Nikiforos A.; Samanipour, Saer; Hollender, Juliane et al

in Environmental science & technology (2018), 52(9), 5135-5144

A key challenge in the environmental and exposure sciences is to establish experimental evidence of the role of chemical exposure in human and environmental systems. High resolution and accurate tandem ... [more ▼]

A key challenge in the environmental and exposure sciences is to establish experimental evidence of the role of chemical exposure in human and environmental systems. High resolution and accurate tandem mass spectrometry (HRMS) is increasingly being used for the analysis of environmental samples. One lauded benefit of HRMS is the possibility to retrospectively process data for (previously omitted) compounds that has led to the archiving of HRMS data. Archived HRMS data affords the possibility of exploiting historical data to rapidly and effectively establish the temporal and spatial occurrence of newly identified contaminants through retrospective suspect screening. We propose to establish a global emerging contaminant early warning network to rapidly assess the spatial and temporal distribution of contaminants of emerging concern in environmental samples through performing retrospective analysis on HRMS data. The effectiveness of such a network is demonstrated through a pilot study, where eight reference laboratories with available archived HRMS data retrospectively screened data acquired from aqueous environmental samples collected in 14 countries on 3 different continents. The widespread spatial occurrence of several surfactants (e.g., polyethylene glycols ( PEGs ) and C12AEO-PEGs ), transformation products of selected drugs (e.g., gabapentin-lactam, metoprolol-acid, carbamazepine-10-hydroxy, omeprazole-4-hydroxy-sulfide, and 2-benzothiazole-sulfonic-acid), and industrial chemicals (3-nitrobenzenesulfonate and bisphenol-S) was revealed. Obtaining identifications of increased reliability through retrospective suspect screening is challenging, and recommendations for dealing with issues such as broad chromatographic peaks, data acquisition, and sensitivity are provided. [less ▲]

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See detailMind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.
Frainay, Clement; Schymanski, Emma UL; Neumann, Steffen et al

in Metabolites (2018), 8(3),

The use of mass spectrometry-based metabolomics to study human, plant and microbial biochemistry and their interactions with the environment largely depends on the ability to annotate metabolite ... [more ▼]

The use of mass spectrometry-based metabolomics to study human, plant and microbial biochemistry and their interactions with the environment largely depends on the ability to annotate metabolite structures by matching mass spectral features of the measured metabolites to curated spectra of reference standards. While reference databases for metabolomics now provide information for hundreds of thousands of compounds, barely 5% of these known small molecules have experimental data from pure standards. Remarkably, it is still unknown how well existing mass spectral libraries cover the biochemical landscape of prokaryotic and eukaryotic organisms. To address this issue, we have investigated the coverage of 38 genome-scale metabolic networks by public and commercial mass spectral databases, and found that on average only 40% of nodes in metabolic networks could be mapped by mass spectral information from standards. Next, we deciphered computationally which parts of the human metabolic network are poorly covered by mass spectral libraries, revealing gaps in the eicosanoids, vitamins and bile acid metabolism. Finally, our network topology analysis based on the betweenness centrality of metabolites revealed the top 20 most important metabolites that, if added to MS databases, may facilitate human metabolome characterization in the future. [less ▲]

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See detailPerformance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.
Hu, Meng; Muller, Erik; Schymanski, Emma UL et al

in Analytical and bioanalytical chemistry (2018), 410(7), 1931-1941

In nontarget screening, structure elucidation of small molecules from high resolution mass spectrometry (HRMS) data is challenging, particularly the selection of the most likely candidate structure among ... [more ▼]

In nontarget screening, structure elucidation of small molecules from high resolution mass spectrometry (HRMS) data is challenging, particularly the selection of the most likely candidate structure among the many retrieved from compound databases. Several fragmentation and retention prediction methods have been developed to improve this candidate selection. In order to evaluate their performance, we compared two in silico fragmenters (MetFrag and CFM-ID) and two retention time prediction models (based on the chromatographic hydrophobicity index (CHI) and on log D). A set of 78 known organic micropollutants was analyzed by liquid chromatography coupled to a LTQ Orbitrap HRMS with electrospray ionization (ESI) in positive and negative mode using two fragmentation techniques with different collision energies. Both fragmenters (MetFrag and CFM-ID) performed well for most compounds, with average ranking the correct candidate structure within the top 25% and 22 to 37% for ESI+ and ESI- mode, respectively. The rank of the correct candidate structure slightly improved when MetFrag and CFM-ID were combined. For unknown compounds detected in both ESI+ and ESI-, generally positive mode mass spectra were better for further structure elucidation. Both retention prediction models performed reasonably well for more hydrophobic compounds but not for early eluting hydrophilic substances. The log D prediction showed a better accuracy than the CHI model. Although the two fragmentation prediction methods are more diagnostic and sensitive for candidate selection, the inclusion of retention prediction by calculating a consensus score with optimized weighting can improve the ranking of correct candidates as compared to the individual methods. Graphical abstract Consensus workflow for combining fragmentation and retention prediction in LC-HRMS-based micropollutant identification. [less ▲]

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See detail"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.
McEachran, Andrew D.; Mansouri, Kamel; Grulke, Chris et al

in Journal of cheminformatics (2018), 10(1), 45

Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS ... [more ▼]

Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workflow has been developed to produce structural representations observed using HRMS ("MS-Ready structures") and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA's Chemistry Dashboard ( https://comptox.epa.gov/dashboard/ ). This article describes the workflow for the generation and linking of ~ 700,000 MS-Ready structures (derived from ~ 760,000 original structures) as well as download, search and export capabilities to serve structure identification using HRMS. The importance of this form of structural representation for HRMS is demonstrated with several examples, including integration with the in silico fragmentation software application MetFrag. The structures, search, download and export functionality are all available through the CompTox Chemistry Dashboard, while the MetFrag implementation can be viewed at https://msbi.ipb-halle.de/MetFragBeta/ . [less ▲]

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See detailReconstructing the Historic Landscape of Larochette, Luxembourg
de Kramer, Marleen UL; Mersch, Sam UL; Morse, Christopher UL

in Digital Heritage. Progress in Cultural Heritage: Documentation, Preservation, and Protection (2018)

Cultural Heritage education relies on a solid foundation of scientifically validated knowledge. This case study shows how different disciplines come together to source, combine, and interpret data for a ... [more ▼]

Cultural Heritage education relies on a solid foundation of scientifically validated knowledge. This case study shows how different disciplines come together to source, combine, and interpret data for a landscape reconstruction of Larochette, Luxembourg. It is the initial stage of a larger interdisciplinary project to create an educational game that highlights the tangible and intangible heritage that can be traced in the town's structures even today. [less ▲]

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See detailError detection and management in CAN XR
Cena, Gianluca; Cibrario Bertolotti, Ivan; Hu, Tingting UL et al

in 2018 14th IEEE International Workshop on Factory Communication Systems (WFCS) (2018)

Nowadays, Controller Area Network is still the most popular solution for in-vehicle communications in automotive scenarios. Recently, the CAN with eXtensible in-frame Replyproposal has been introduced ... [more ▼]

Nowadays, Controller Area Network is still the most popular solution for in-vehicle communications in automotive scenarios. Recently, the CAN with eXtensible in-frame Replyproposal has been introduced, which permits several nodes to write at the same time on the bus in the data field of legacy CAN frames. This enables several new interesting communication services, including distributed key generation and highly-efficient data exchanges according to the combined message approach. Unfortunately, having several concurrent devices acting as transmitters for the same message impairs the ability of the protocol to detect global errors, hence worsening its robustness against electromagnetic disturbance. In this paper, this problem is analyzed in detail and some solutions are proposed, which make CAN XR as robust as the standard CAN protocol. [less ▲]

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See detailTransitions Through The Labor Market: Work, Occupation, Earnings and Retirement
Polachek, Solomon; Tatsiramos, Konstantinos UL

Book published by Emerald (2018)

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See detailOn Rational Entailment for Propositional Typicality Logic
Casini, Giovanni UL; Meyer, Thomas; Varzinczak, Ivan et al

Report (2018)

Propositional Typicality Logic (PTL) is a recently proposed logic, obtained by enriching classical propositional logic with a typicality operator capturing the most typical (alias normal or conventional ... [more ▼]

Propositional Typicality Logic (PTL) is a recently proposed logic, obtained by enriching classical propositional logic with a typicality operator capturing the most typical (alias normal or conventional) situations in which a given sentence holds. The semantics of PTL is in terms of ranked models as studied in the well-known KLM approach to preferential reasoning and therefore KLM-style rational consequence relations can be embedded in PTL. In spite of the non-monotonic features introduced by the semantics adopted for the typicality operator, the obvious Tarskian definition of entailment for PTL remains monotonic and is therefore not appropriate in many contexts. Our first important result is an impossibility theorem showing that a set of proposed postulates that at first all seem appropriate for a notion of entailment with regard to typicality cannot be satisfied simultaneously. Closer inspection reveals that this result is best interpreted as an argument for advocating the development of more than one type of PTL entailment. In the spirit of this interpretation, we investigate three different (semantic) versions of entailment for PTL, each one based on the definition of rational closure as introduced by Lehmann and Magidor for KLM-style conditionals, and constructed using different notions of minimality. [less ▲]

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See detailEffect of spectrin network elasticity on the shapes of erythrocyte doublets
Hoore, M.; Yaya, F.; Podgorski, T. et al

in European Physical Journal E. Soft Matter (2018)

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See detailSprachlernbiographien und professionelles Handeln: Language Awareness bei Lehrkräften in Luxemburg.
Hu, Adelheid UL; Schank, Flore; Wagner, Jean-Marc UL

in Atlas der Mehrsprachigkeit (2018)

Detailed reference viewed: 40 (2 UL)