On "fitting in": the effects of social context and gender on big 5 trait expression.

[This is a summary of an Oral Presentation] The study explored the expression of Big 5 personality traits in three different social contexts (with parents friends and work colleagues) to test the prediction that personality is socially variable due to the motivation to ‘fit in’. The questionnaire-based method produced results that support this hypothesis; all Big 5 traits were significantly variable across contexts with Conscientiousness the least variable and Extraversion possessiveness. The results indicated that females reported being more distressed than males and older respondents reported being less distressed then younger respondents. The findings from this study contribute to the literature on online infidelity in terms of understanding differences in the way it is perceived.

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.