Supporting the Everyday Work of Scientists: Automating Scientific Workflows

This paper describes an action research project that we undertook with National Research Council Canada (NRC) scientists. Based on discussions about their \ud difficulties in using software to collect data and manage processes, we identified three requirements for increasing research productivity: ease of use for end- \ud users; managing scientific workflows; and facilitating software interoperability. Based on these requirements, we developed a software framework, Sweet, to \ud assist in the automation of scientific workflows. \ud \ud Throughout the iterative development process, and through a series of structured interviews, we evaluated how the framework was used in practice, and identified \ud increases in productivity and effectiveness and their causes. While the framework provides resources for writing application wrappers, it was easier to code the applications’ functionality directly into the framework using OSS components. Ease of use for the end-user and flexible and fully parameterized workflow representations were key elements of the framework’s success. \u

A Politico-Communal Reading of the Rose

Lettura del Fiore in rapporto alle fonti retoriche e politiche di ambiente comunal

Electrospray production and collisional dissociation of lanthanide/methylsulfonyl anion complexes: Sulfur dioxide anion as a ligand

Gas-phase lanthanide-SO complexes, Ln(CH SO ) (SO ) , were produced by collision induced dissociation (CID) of Ln(CH SO ) precursors prepared by electrospray ionization. For all lanthanides except Eu, CID of Ln(CH SO ) resulted in CH loss to form Ln(CH SO ) (SO ) , which spontaneously react with O to form Ln(CH SO ) (O ) . CID of Eu(CH SO ) produced only Eu(CH SO ) , with reduction from Eu(III) to Eu(II). For Ln = Yb and Sm, the Ln(CH SO ) underwent neutral ligand loss to form Ln(CH SO ) , which reacted with O to yield Ln(CH SO ) (O ) , recovering the Ln(III) oxidation state. The CID results show parallels to condensed-phase Ln /Ln redox chemistry. Density functional theory (DFT) calculations on Ln(CH SO ) (SO ) for Ln = La, Yb and Lu reveal that SO acts as a bidentate oxygen bound ligand for doublet ground-state La(CH SO ) (SO ) and Lu(CH SO ) (SO ) , while the ground state for Yb(CH SO ) (SO ) is an open-shell singlet with a monodentate SO ligand. Loss of CH is computed to be much more favorable than neutral ligand loss for La(CH SO ) and Lu(CH SO ) , whereas both channels are comparable in energy for Yb(CH SO ) , in accord with the experiments. DFT results for fragmentation of Cu(CH SO ) reveal that formation of the organometallic complex, Cu(CH SO )(CH ) , is energetically most favorable, in agreement with contrasting fragmentation pathways of copper and lanthanide complexes. 2 3 2 3 2 3 2 4 3 2 4 3 3 2 3 2 2 3 2 3 2 3 2 4 3 2 3 3 2 4 3 2 3 2 3 2 3 2 3 2 3 2 2 3 2 3 2 3 2 3 2 3 2 3 2 2 3 3 2 4 3 2 4 3 2 4 3 2 2 3 2 3 - - - - - - - - - - 3+ 2+ - - - - - - - -