The selection, appraisal and retention of digital scientific data: dighlights of an ERPANET/CODATA workshop

CODATA and ERPANET collaborated to convene an international archiving workshop on the selection, appraisal, and retention of digital scientific data, which was held on 15-17 December 2003 at the Biblioteca Nacional in Lisbon, Portugal. The workshop brought together more than 65 researchers, data and information managers, archivists, and librarians from 13 countries to discuss the issues involved in making critical decisions regarding the long-term preservation of the scientific record. One of the major aims for this workshop was to provide an international forum to exchange information about data archiving policies and practices across different scientific, institutional, and national contexts. Highlights from the workshop discussions are presented

Palliative care needs in patients hospitalized with heart failure (PCHF) study: rationale and design

Abstract Aims The primary aim of this study is to provide data to inform the design of a randomized controlled clinical trial (RCT) of a palliative care (PC) intervention in heart failure (HF). We will identify an appropriate study population with a high prevalence of PC needs defined using quantifiable measures. We will also identify which components a specific and targeted PC intervention in HF should include and attempt to define the most relevant trial outcomes. Methods An unselected, prospective, near-consecutive, cohort of patients admitted to hospital with acute decompensated HF will be enrolled over a 2-year period. All potential participants will be screened using B-type natriuretic peptide and echocardiography, and all those enrolled will be extensively characterized in terms of their HF status, comorbidity, and PC needs. Quantitative assessment of PC needs will include evaluation of general and disease-specific quality of life, mood, symptom burden, caregiver burden, and end of life care. Inpatient assessments will be performed and after discharge outpatient assessments will be carried out every 4 months for up to 2.5 years. Participants will be followed up for a minimum of 1 year for hospital admissions, and place and cause of death. Methods for identifying patients with HF with PC needs will be evaluated, and estimates of healthcare utilisation performed. Conclusion By assessing the prevalence of these needs, describing how these needs change over time, and evaluating how best PC needs can be identified, we will provide the foundation for designing an RCT of a PC intervention in HF

<i>Mesozoic Holcoptera </i>(Coleoptera: Coptoclavidae) from England and the United States

The impact of mass extinctions on insect evolution is debated, so investigating taxa that span a crisis is important for understanding such large-scale environmental perturbations. The beetle genus Holcoptera has been found in deposits from the Late Triassic: Norian to the Early Jurassic: Sinemurian of England and the United States, and possibly Italy. Historical collections of Rev. P.B. Brodie and J.F. Jackson were re-examined and the ages of British localities reviewed, US collections were re-interpreted, and new material from the Dorset Coast was considered. Holcoptera schlotheimi and Holcoptera confluens are synonymised based on morphological similarities; Holcoptera giebeli remains distinct and a new complete specimen confirms the placement of this genus in the family Coptoclavidae. Three new species are described: Holcoptera pigmentatus sp. nov. from the Penarth Group of Warwickshire, Holcoptera alisonae sp. nov. (based on the rejected neotype of H. schlotheimi) from the Lower Lias of Dorset and Holcoptera solitensis sp. nov. from the Newark Supergroup of Virginia. H. schlotheimi and H. giebeli are known from the Late Triassic Penarth Group and Early Jurassic Lias Group and so survived the end-Triassic extinction, whereas H. alisonae and H. pigmentatus are only known from the Lias Group. H. solentensis is the oldest described species in this genus and is not known from any other locality

Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons

Bis-heteroleptic cyclometalated iridium complexes of the form Ir(La)2(acac), where La is a substituted 2-phenylpyridine derivative and acac is an acetylacetonato ligand, are a useful class of luminescent organometallic complexes for a range of applications. Related tris-heteroleptic complexes of the form Ir(La)(Lb)(acac) offer the potential advantage of greater functionality through the use of two different cyclometalated ligands but are, in general, more difficult to obtain. We report the synthesis of divergent bis- and tris-heteroleptic triisopropylsilylethynyl-substituted intermediate complexes that can be diversified using a “chemistry-on-the-complex” approach. We demonstrate the methodology through one-pot deprotection and Sonogashira cross-coupling of the intermediate complexes with para-R-aryliodides (R = H, SMe, and CN). The photophysical and electrochemical behaviors of the resultant bis- and tris-heteroleptic complexes are compared, and it is shown that the tris-heteroleptic complexes exhibit subtly different emission and redox properties to the bis-heteroleptic complexes, such as further red-shifted emission maxima and lower extinction coefficients, which can be attributed to the reduced symmetry. It is demonstrated, supported by DFT and time-dependent DFT calculations, that the charge-transfer character of the emission can be altered via variation of the terminal substituent; the introduction of an electron-withdrawing cyano group in the terminal position leads to a significant red shift, while the introduction of an SMe group can substantially increase the emission quantum yield. Most notably, this convenient synthetic approach reduces the need to perform the often challenging isolation of tris-heteroleptic complexes to a single divergent intermediate, which will simplify access to families of complexes of the form Ir(La)(Lb)(acac)

Novel Iron-Chelator DIBI Inhibits Staphylococcus aureus Growth, Suppresses Experimental MRSA Infection in Mice and Enhances the Activities of Diverse Antibiotics in vitro

DIBI, a purpose-designed hydroxypyridinone-containing iron-chelating antimicrobial polymer was studied for its anti-staphylococcal activities in vitro in comparison to deferiprone, the chemically related, small molecule hydroxypyridinone chelator. The sensitivities of 18 clinical isolates of Staphylococcus aureus from human, canine and bovine infections were determined. DIBI was strongly inhibitory to all isolates, displaying approximately 100-fold more inhibitory activity than deferiprone when compared on their molar iron-binding capacities. Sensitivity to DIBI was similar for both antibiotic-resistant and -sensitive isolates, including hospital- and community-acquired (United States 300) MRSA. DIBI inhibition was primarily bacteriostatic in nature at low concentration and was reversible by addition of Fe. DIBI also exhibited in vivo anti-infective activity in two distinct MRSA ATCC43300 infection and colonization models in mice. In a superficial skin wound infection model, topical application of DIBI provided a dose-dependent suppression of infection along with reduced wound inflammation. Intranasal DIBI reduced staphylococcal burden by &gt;2 log in a MRSA nares carriage model. DIBI was also examined for its influence on antibiotic activities with a reference isolate ATCC6538, typically utilized to assess new antimicrobials. Sub-bacteriostatic concentrations of DIBI resulted in Fe-restricted growth and this physiological condition displayed increased sensitivity to GEN, CIP, and VAN. DIBI did not impair antibiotic activity but rather it enhanced overall killing. Importantly, recovery growth of survivors that typically followed an initial sub-MIC antibiotic killing phase was substantially suppressed by DIBI for each of the antibiotics examined. DIBI has promise for restricting staphylococcal infection on its own, regardless of the isolate’s animal source or antibiotic resistance profile. DIBI also has potential for use in combination with various classes of currently available antibiotics to improve their responses

Large area arrays of discrete single-molecule junctions derived from host-guest complexes.

The desire to continually reduce the lower limits of semiconductor integrated circuit (IC) fabrication methods continues to inspire interest in unimolecular electronics as a platform technology for the realization of future (opto)electronic devices. However, despite successes in developing methods for the construction and measurement of single-molecule and large-area molecular junctions, exercising control over the precise junction geometry remains a significant challenge. Here, host-guest complexes of the wire-like viologen derivative 1,1'-bis(4-(methylthio)-phenyl)-[4,4'-bipyridine]-1,1'-diium chloride ([1][Cl] ) and cucurbit[7]uril (CB[7]) have been self-assembled in a regular pattern over a gold substrate. Subsequently, ligandless gold nanoparticles (AuNPs) synthesized are deposited over the host-guest array. The agreement between the conductance of individual mono-molecular junctions, appropriately chosen as a function of the AuNP diameter, within this array determined by conductive probe atomic force microscope (c-AFM) and true single-molecule measurements for a closely similar host-guest complex within a scanning tunneling microscope break-junction (STM-BJ) indicates the formation of molecular junctions derived from these host-guest complexes without deleterious intermolecular coupling effects

Electronic Conductance and Thermopower of Cross-Conjugated and Skipped-Conjugated Molecules in Single-Molecule Junctions

We report a combined experimental and theoretical study of a series of thiomethyl (SMe) anchored cross-conjugated molecules featuring an acyclic central bridging ketone and their analogous skipped-conjugated alcohol derivatives. Studies of these molecules in a gold|single-molecule|gold junction using scanning tunneling microscopy-break junction techniques reveal a similar conductance (G) value for both the cross-conjugated molecules and their skipped-conjugated partners. Theoretical studies based on density functional theory of the molecules in their optimum geometries in the junction reveal the reason for this similarity in conductance, as the predicted conductance for the alcohol series of compounds varies more with the tilt angle. Thermopower measurements reveal a higher Seebeck coefficient (S) for the cross-conjugated ketone molecules relative to the alcohol derivatives, with a particularly high S for the biphenyl derivative 3a (−15.6 μV/K), an increase of threefold compared to its alcohol analog. The predicted behavior of the quantum interference (QI) in this series of cross-conjugated molecules is found to be constructive, though the appearance of a destructive QI feature for 3a is due to the degeneracy of the HOMO orbital and may explain the enhancement of the value of S for this molecule