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.

Computational statistics, electronic publishing, and access to research data

Abstract not available

The varieties of student experience - an open research question and some ways to answer it

Based on meetings of the Society for Research into Higher Education’s Student Experience Network over the past three years, the genuinely open research question is posed whether there is one or more undergraduate student experience within English higher education. Answering this question depends on whether what is taught or what is learnt is examined. If the latter, then a unitary student experience can be said to exist only in the narrowest of normative senses. What undergraduates actually learn – defined in the widest sense – is the $64,000 question of research on the student experience. Various ways to answer this question are proposed, including using students to research students. Conceptual tools to apply to findings can be developed from youth studies and cognate disciplines, particularly in relation to student identities and aspirations. Lastly, these proposals are placed in the wider context of comparative models of the varieties of student experience, including those emerging in the UK’s national regions.

Research supervision and psychotherapeutic theory: bridging the research-practice-gap

Research supervision in the field of counselling and psychotherapy is a fruitful area for investigation in view of the fact that the research supervisory relationship is powerful and highly charged, whether consciously acknowledged or not. Researchers trained as counsellors and psychotherapists possess the skills to facilitate the emergence of, and work creatively with, impasses and crises, both in the research itself and the supervisory relationship, as a result of their training and experience in dealing with crisis and catharsis in clinical work. This paper will demonstrate these points using a case vignette from my work as a supervisor of research dissertations undertaken by students on a Masters in Therapeutic Counselling course. Drawing on narrative analysis, clinical supervision theory and discursive analysis it will look at the strengths and weaknesses of a 'psychotherapeutic' approach to research supervision.