Inter-comparison of laser photoacoustic spectroscopy and gas chromatography techniques for measurements of ethene in the atmosphere

Laser photoacoustic spectroscopy (LPAS) is highly suitable for the detection of ethene in air due to the overlap between its strongest absorption lines and the wavelengths accessible by high-powered CO2 lasers. Here, we test the ability of LPAS to measure ethene in ambient air by comparing the measurements in urban air with those from a gas chromatography flame-ionization detection (GC-FID) instrument. Over the course of several days, we obtained quantitative agreement between the two measurements. Over this period, the LPAS instrument had a positive offset of 330 +/- 140 pptv (parts-per-trillion by volume) relative to the GC-FID instrument, possibly caused by interference from other species. The detection limit of the LPAS instrument is currently estimated around 1 ppbv and is limited by this offset and the statistical noise in the data. We conclude that LPAS has the potential to provide fast-response measurements of ethene in the atmosphere, with significant advantages over existing techniques when measuring from moving platforms and in the vicinity of emission sources.     

Rapid Tomato Volatile Profiling by Using Proton‐Transfer Reaction Mass Spectrometry (PTR‐MS)

Abstract: The availability of rapid and accurate methods to assess fruit flavor is of utmost importance to support quality control especially in the breeding phase. Breeders need more information and analytical tools to facilitate selection for complex multigenic traits such as flavor quality. In this study, it is shown that proton‐transfer reaction mass spectrometry (PTR‐MS) is a suitable method to monitor at high sensitivity the emission of volatiles determining the tomato aromatic profile such as hexanal, hexenals, methanol, ethanol, and acetaldehyde. The volatiles emitted by 14 tomato varieties (at red stage) were analyzed by 2 solvent‐free headspace methods: solid‐phase microextraction/gas chromatography MS and PTR‐MS. Multivariate statistics (principal component analysis and cluster analysis) of the PTR‐MS results allow an unambiguous separation between varieties, especially with a clear fingerprinting separation between the different tomato types: round truss, cocktail, and cherry tomatoes. PTR‐MS was also successfully used to monitor the changes in volatile profiles during postharvest ripening and storage. Practical Application: These results show that proton‐transfer reaction mass spectrometry (PTR‐MS) is suited to monitor at high sensitivity the emission of a large number of volatiles that describe the tomato aroma profile. This technology can easily monitor and quantify compounds related to ripening and/or senescence so that it can be used to improve the breeding of new fruit and vegetable cultivars based on volatiles. Moreover, PTR‐MS can be used to monitor changes in volatile profile during ripening and storage.     

Automated protein-ligand crystallography for structure-based drug design

An approach to automate protein-ligand crystallography is presented, with the aim of increasing the number of structures available to structure-based drug design. The methods we propose deal with the automatic interpretation of diffraction data for targets with known protein structures, and provide easy access to the results. Central to the system is a novel procedure that fully automates the placement of ligands into electron density maps. Automation provides an objective way to structure solution, whereas manual placement can be rather subjective, especially for data of low to medium resolution. Ligands are placed by docking into electron density, whilst taking care of protein-ligand interactions. The ligand fitting procedure has been validated on both public domain and in-house examples. Some of the latter deal with cocktails of low-molecular weight compounds, as used in fragment-based drug discovery by crystallography. For such library-screening experiments we show that the method can automatically identify which of the compounds from a cocktail is bound.     

Approximation algorithms for orthogonal packing problems for hypercubes

Orthogonal packing problems are natural multidimensional generalizations of the classical bin packing problem and knapsack problem and occur in many different settings. The input consists of a set I={_r1,…,_rn}$I=\{r_1,\dots ,r_n\}$ of d$d$-dimensional rectangular items _ri=(_ai,1,…,_ai,d)$r_i=(a_{i,1},\dots ,a_{i,d})$ and a space Q$Q$. The task is to pack the items in an orthogonal and non-overlapping manner without using rotations into the given space. In the strip packing setting the space Q$Q$ is given by a strip of bounded basis and unlimited height. The objective is to pack all items into a strip of minimal height. In the knapsack packing setting the given space Q$Q$ is a single, usually unit sized bin and the items have associated profits _pi$p_i$. The goal is to maximize the profit of a selection of items that can be packed into the bin.     

The discovery of novel protein kinase inhibitors by using fragment-based high-throughput x-ray crystallography

This article describes the application of a high-throughput X-ray crystallographic fragment-based screening methodology to identify low-molecular-weight leads for structure-based optimisation into protein kinase inhibitors. The identification of two novel p38alpha MAP kinase inhibitors (with IC50=65 and 150 nM) starting from low-molecular-weight fragments is described.     

Influence of sex role attitudes and cognitive styles on career decision making.

Examined the relative influence of gender, sex role attitudes, cognitive styles and decision-making process on choice of major by means of path analysis procedures. 578 college students from all classes completed the Assessment of Career Decision Making, the Paragraph Completion Method (a measure of conceptual level), the Cognitive Differentiation Grid, and the Bem Sex Role Inventory. It was found that progress in the decision-making process most directly influenced choice of major. Gender, sex role attitudes, and cognitive styles had little direct influence on choice of major; rather, their influence was indirect, via the decision-making process. These results support the following causal inferences: Gender influences sex role attitudes; sex role attitudes and cognitive styles influence progress in the decision-making process; and the latter directly influences whether a satisfying choice of major has been made. (18 ref) (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Approximation Algorithms for 3D Orthogonal Knapsack

We study non-overlapping axis-parallel packings of 3D boxes with profits into a dedicated bigger box where rotation is either forbidden or permitted, and we wish to maximize the total profit. Since this optimization problem is NP-hard, we focus on approximation algorithms. We obtain fast and simple algorithms for the non-rotational scenario with approximation ratios 9 ε and 8 ε , as well as an algorithm with approximation ratio 7 ε that uses more sophisticated techniques; these are the smallest approximation ratios known for this problem. Furthermore, we show how the used techniques can be adapted to the case where rotation by 90° either around the z-axis or around all axes is permitted, where we obtain algorithms with approximation ratios 6 ε and 5 ε , respectively. Finally our methods yield a 3D generalization of a packability criterion and a strip packing algorithm with absolute approximation ratio 29/4, improving the previously best known result of 45/4.     

Crystal Structure of Human Soluble Adenylate Cyclase Reveals a Distinct,Highly Flexible Allosteric Bicarbonate Binding Pocket

Soluble adenylate cyclases catalyse the synthesis of the second messenger cAMP through the cyclisation of ATP and are the only known enzymes to be directly activated by bicarbonate. Here, we report the first crystal structure of the human enzyme that reveals a pseudosymmetrical arrangement of two catalytic domains to produce a single competent active site and a novel discrete bicarbonate binding pocket. Crystal structures of the apo protein, the protein in complex with α,β‐methylene adenosine 5′‐triphosphate (AMPCPP) and calcium, with the allosteric activator bicarbonate, and also with a number of inhibitors identified using fragment screening, all show a flexible active site that undergoes significant conformational changes on binding of ligands. The resulting nanomolar‐potent inhibitors that were developed bind at both the substrate binding pocket and the allosteric site, and can be used as chemical probes to further elucidate the function of this protein.     

Integration von Daten, Anwendungen und Prozessen am Beispiel des Telekommunikationsunternehmens EWE TEL

The necessary specialisation in information processing in the telecommunication sector led to a wide range of software systems in the relevant software market. This can be traced back by the fact that there is a lack of capable and integrated solutions. If a telecommunication company comes to the decision to use specialised software systems, it has to face the sophisticated challenge of systems integration. This can be done at least at the levels of data, applications and processes. Illustrated by examples from the heterogeneous system environment at the telecommunication company EWE TEL, concepts for system integration and gained experiences are presented in this article. The following aspects are discussed in detail: integration of data by means of middleware, integration of applications using application server technology, and integration of processes by employing workflow management systems.