Automatic assignment of absolute configuration from 1D NMR data

Opposite enantiomers exhibit different NMR properties in the presence of an external common chiral element, and a chiral molecule exhibits different NMR properties in the presence of external enantiomeric chiral elements. Automatic prediction of such differences, and comparison with experimental values, leads to the assignment of the absolute configuration. Here two cases are reported, one using a dataset of 80 chiral secondary alcohols esterified with (R)-MTPA and the corresponding 1H NMR chemical shifts and the other with 94 13C NMR chemical shifts of chiral secondary alcohols in two enantiomeric chiral solvents. For the first application, counterpropagation neural networks were trained to predict the sign of the difference between chemical shifts of opposite stereoisomers. The neural networks were trained to process the chirality code of the alcohol as the input, and to give the NMR property as the output. In the second application, similar neural networks were employed, but the property to predict was the difference of chemical shifts in the two enantiomeric solvents. For independent test sets of 20 objects, 100% correct predictions were obtained in both applications concerning the sign of the chemical shifts differences. Additionally, with the second dataset, the difference of chemical shifts in the two enantiomeric solvents was quantitatively predicted, yielding r2 0.936 for the test set between the predicted and experimental values.

Ética e responsabilidade social das organizações perante os Técnicos Oficiais de Contas

Mestrado em Contabilidade

A transparência fiscal

Mestrado em Fiscalidade

e-learning in the classroom?

As teachers, we are challenged everyday to solve pedagogical problems and we have to fight for our students’ attention in a media rich world. I will talk about how we use ICT in Initial Teacher Training and give you some insight on what we are doing. The most important benefit of using ICT in education is that it makes us reflect on our practice. There is no doubt that our classrooms need to be updated, but we need to be critical about every peace of hardware, software or service that we bring into them. It is not only because our budgets are short, but also because e‐learning is primarily about learning, not technology. Therefore, we need to have the knowledge and skills required to act in different situations, and choose the best tool for the job. Not all subjects are suitable for e‐learning, nor do all students have the skills to organize themselves their own study times. Also not all teachers want to spend time programming or learning about instructional design and metadata. The promised land of easy use of authoring tools (e.g. eXe and Reload) that will lead to all teachers become Learning Objects authors and share these LO in Repositories, all this failed, like previously HyperCard, Toolbook and others. We need to know a little bit of many different technologies so we can mobilize this knowledge when a situation requires it: integrate e‐learning technologies in the classroom, not a flipped classroom, just simple tools. Lecture capture, mobile phones and smartphones, pocket size camcorders, VoIP, VLE, live video broadcast, screen sharing, free services for collaborative work, save, share and sync your files. Do not feel stressed to use everything, every time. Just because we have a whiteboard does not mean we have to make it the centre of the classroom. Start from where you are, with your preferred subject and the tools you master. Them go slowly and try some new tool in a non‐formal situation and with just one or two students. And you don’t need to be alone: subscribe a mailing list and share your thoughts with other teachers in a dedicated forum, even better if both are part of a community of practice, and share resources. We did that for music teachers and it was a success, in two years arriving at 1.000 members. Just do it.

Avaliação de ensino em tecnologias da saúde: sugestões para a construção e implementação de um plano sustentado

A avaliação do ensino é a construção de um juízo, tão amplo quanto possível, acerca da qualidade do ensino e da aprendizagem e de como adequar edicientemente todos os aspectos que influenciam esta qualidade. Qualquer docente do ensino superior com vontade de evoluir e de se adaptar às condicionantes do processo ensino/aprendizagem deverá estar particularmente atento a estas premissas, sob pena de não atingir o objectivo maior da sua profissão: facultar ou facilitar a aprendizagem de forma duradoura de novos conhecimentos, actos ou comportamentos - "professionals should be rigorous in maintaining and developing their standards of practice" (Reece & Walker, 1994).