Multiblock variance partitioning: a new approach for comparing variation in multiple data blocks

More than one multi-informative analytical technique is often applied when describing the condition of a set of samples. Often a part of the information found in these data blocks is redundant and can be extracted from more blocks. This study puts forward a method (multiblock variance partitioning—MVP) to compare the information/variation in different data blocks using simple quantitative measures. These measures are the unique part of the variation only found in one data block and the common part that can be found in more data blocks. These different parts are found using PLS models between predictor blocks and a common response. MVP provides a different view on the information in different blocks than normal multiblock analysis. It will be shown that this has many applications in very diverse fields such as process control, assessor performance in sensory analysis, efficiency of preprocessing methods and as complementary information to an interval PLS analysis. Here the ideas of the MVP approach are presented in detail using a study of red wines from different regions measured with GC-MS and FT-IR instruments providing different kinds of data representations.     

Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes

Highly phosphorescent blue-light-emitting anionic iridium complexes (C4H9)4N[Ir(2-phenylpyridine)2(CN)2] (1), (C4H9)4N[Ir(2-phenyl-4-dimethylaminopyridine)2(CN)2] (2), (C4H9)4N[Ir(2-(2,4-difluorophenyl)-pyridine)2(CN)2] (3), (C4H9)4N[Ir(2-(2,4-difluorophenyl)-4-dimethylaminopyridine)2(CN)2] (4), and (C4H9)4N[Ir(2-(3,5-difluorophenyl)-4-dimethylaminopyridine)2(CN)2] (5) were synthesized and characterized using NMR, UV-vis absorption, and emission spectroscopy and electrochemical methods. In these complexes color and quantum yield tuning aspects are demonstrated by modulating the ligands with substituting donor and acceptor groups on both the pyridine and phenyl moieties of 2-phenylpyridine. Complexes 1-5 display intense photoluminescence maxima in the blue region of the visible spectrum and exhibit very high phosphorescence quantum yields, in the range of 50-80%, with excited-state lifetimes of 1-4 micros in acetonitrile solution at 298 K. DFT and time dependent-DFT calculations were performed on the ground and excited states of the investigated complexes to provide insight into the structural, electronic, and optical properties of these systems.     

Blue-LED Synthesis of Pummerer's Ketones by Peroxidase-Lignin-Catalyzed Oxidative Coupling of Substituted Phenols

Pummerer's ketones resembling the tricyclic scaffold of bioactive natural substances were synthesized by blue-LED driven Horseradish Peroxidase oxidative coupling of substituted phenols in 2-methyltetrahydrofuran by using meso-tetraphenylporphyrin as photosensitizer and dioxygen as primary oxidant. The application of functionalized lignin nanoparticles as a renewable and efficient platform for the immobilization of the enzyme extended the effectiveness of the overall process to heterogeneous catalysis under buffer limiting conditions.     

Bethe Ansatz and the Spectral Theory of Affine Lie Algebra-Valued Connections I. The simply-laced Case

We study the ODE/IM correspondence for ODE associated to \({\widehat{\mathfrak{g}}}\)-valued connections, for a simply-laced Lie algebra \({\mathfrak{g}}\). We prove that subdominant solutions to the ODE defined in different fundamental representations satisfy a set of quadratic equations called \({\Psi}\)-system. This allows us to show that the generalized spectral determinants satisfy the Bethe Ansatz equations.     

Optical absorption of a green fluorescent protein variant: environment effects in a density functional study

We present an ab initio study of the optical absorption properties of a particularly interesting fluorescent protein (E2GFP), whose complex photophysics still escapes elucidation. In particular, we focus on the role of the protein environment, showing that the effects of both nearby residues and the external field due to residues not accounted for explicitly are needed to properly reproduce the experimental data. The spectra calculated taking such contributions into account provide for the first time a robust identification of the states relevant for the photophysics of this system.     

Supramolecular [60]fullerene chemistry on surfaces

This critical review documents the exceptional range of research avenues in [60]fullerene-based monolayers showing unique and spectacular physicochemical properties which prompted such materials to have potential applications in several directions, ranging from sensors and photovoltaic cells to nanostructured devices for advanced electronic applications, that have been pursued during the past decade. It illustrates how progress in covalent [60]fullerene functionalisation led to the development of spectacular surface-immobilised architectures, including dyads and triads for photoinduced electron and energy transfer, self-assembled on a wide variety of surfaces. All of these molecular assemblies and supramolecular arrays feature distinct properties as a consequence of the presence of different molecular units and their spatial arrangement. Since the properties of [60]fullerene-containing films are profoundly controlled by the deposition conditions, substrate of adsorption, and influenced by impurities or disordered surface structures, the progress of such new [60]fullerene-based materials strongly relies on the development of new versatile and broad preparative methodologies. Therefore, the systematic exploration of the most common approaches to prepare and characterise [60]fullerene-containing monolayers embedded into two- or three-dimensional networks will be reviewed in great detail together with their main limitations. Recent investigations hinting at potential technological applications addressing many important fundamental issues, such as a better understanding of interfacial electron transfer, ion transport in thin films, photovoltaic devices and the dynamics associated with monolayer self-assembly, are also highlighted.     

A speciality theorem for curves in P<Superscript>5</Superscript>

Let be an integral projective curve. One defines the speciality index e(C) of C as the maximal integer t such that , where ω _C denotes the dualizing sheaf of . Extending a classical result of Halphen concerning the speciality of a space curve, in the present paper we prove that if is an integral degree d curve not contained in any surface of degree  < s, in any threefold of degree  < t, and in any fourfold of degree  < u, and if , then Moreover equality holds if and only if C is a complete intersection of hypersurfaces of degrees u, , and . We give also some partial results in the general case , .