Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

Prediction of tandem mass spectrometric (MS/MS) fragmentation for non-peptidic molecules based on structure is of immense interest to the mass spectrometrist. If a reliable approach to MS/MS prediction could be achieved its impact within the pharmaceutical industry could be immense. Many publications have stressed that the fragmentation of a molecular ion or protonated molecule is a complex process that depends on many parameters, making prediction difficult. Commercial prediction software relies on a collection of general heuristic rules of fragmentation, which involve cleaving every bond in the structure to produce a list of 'expected' masses which can be compared with the experimental data. These approaches do not take into account the thermodynamic or molecular orbital effects that impact on the molecule at the point of protonation which could influence the potential sites of bond cleavage based on the structural motif. A series of compounds have been studied by examining the experimentally derived high-resolution MS/MS data and comparing it with the in silico modelling of the neutral and protonated structures. The effect that protonation at specific sites can have on the bond lengths has also been determined. We have calculated the thermodynamically most stable protonated species and have observed how that information can help predict the cleavage site for that ion. The data have shown that this use of in silico techniques could be a possible way to predict MS/MS spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.

Impacts of wildlife on household food security and income in northeastern Tanzania

We evaluated the impacts of wildlife on household food security and income in three semi-arid villages adjacent to Lake Manyara National Park (LMNP) and Mkomazi Game Reserve (MGR) in Northeastern Tanzania. Survey data were collected using both household interviews and human-wildlife conflict related archive information from the village government offices. Crop destruction by wildlife influenced both household food security and cash income. Crop damage to households was, on average, 0.08 ton/annum, equivalent to two months household loss of food and reduced household cash income by 1.3%. A combination of measures is proposed as incentives for conservation. These include provision of economic incentives, soft loans to initiate non-farm (e.g., ecotourism, business enterprises) projects to ease dependency on natural resources, increasing of reserves buffer zones and fencing of reserves.

The determinants of business performance of estate agency in England and Wales

Purpose: This paper seeks to investigate the factors influencing the business performance of estate agency in England and Wales. Design/methodology/approach: The paper investigates the effect of housing market, company size and pricing policy on business performance in the estate agency sector in England and Wales. The analysis uses the survey data of Woolwich Cost of Moving Survey (a survey of transactions costs sponsored by the Woolwich/Barclays Bank) from 2003 to 2005 to test the hypothesis that the business performance of estate agency is affected by industry characteristics and firm factors. Findings: The empirical analysis indicates that the business performance of estate agency is subject to market environment volatility such as market uncertainty, housing market liquidity and house price changes. The firm factors such as firm size and the level of agency fee have no explanatory power in explaining business performance. The level of agency fee is positively associated with firm size, market environment and liquidity. Research limitations/implications: The research is limited to the data received and is based on a research project on transaction costs designed prior to this analysis. Originality/value: There is little other research that investigates the factors determining the business performance of estate agency, using consecutive data of three years across England and Wales. The findings are useful for practitioners and/or managers to allocate resources and adjust their business strategy to enhance business performance in the estate agency sector.