scholarly journals AutoProcess:Automated strategy calculation, data processing & structure solution

2014 ◽  
Vol 70 (a1) ◽  
pp. C791-C791
Author(s):  
Michel Fodje ◽  
Kathryn Janzen ◽  
Shanunivan Labiuk ◽  
James Gorin ◽  
Pawel Grochulski

Two critical aspect of macromolecular crystallography experiments are (1) Determining the optimal parameters and strategy for collecting good quality data and (2) Optimal processing of the collected data to obtain to facilitate structure determination. These tasks can be daunting to inexperienced crystallographers and often lead to inefficiencies as valuable beam-time is used up. To support automation, remote access and high-throughput crystallography, we have developed a software system for automation of all data processing tasks required at the synchrotron. AutoProcess, is layered on the XDS data processing package and makes use of other utilities such as BEST from the European Molecular Biology Laboratory (EMBL), CCP4 utilities and SHELX. The software can be used from the command line as a standalone application but can also be run as a service on a high-performance computing cluster, and integrated into beamline control and information management systems such as MxDC and MxLIVE to allows users to determine the optimal strategy for data collection, and/or process full datasets with the click of a button. Users are presented with a graphical data processing report as well as reflection output files in popular formats automatically. For small molecule and peptide structures, an unrefined initial structure with an electron density map is automatically generated using only the raw diffraction images and the chemical composition of the molecule. Future developments will include sub-structure solution for MAD/SAD/SIRAS data. The software is freely available under an open-source license from the authors. The Canadian Light Source is supported by the Natural Sciences and Engineering Research Council of Canada, the National Research Council Canada, the Canadian Institutes of Health Research, the Province of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan.

1973 ◽  
Vol 27 (4) ◽  
pp. 308-319 ◽  
Author(s):  
Z. Jaksic

Under the influence of ideas from control and communication theory, new trends have developed in the design of photogrammetric data-processing systems. In this paper a number of concepts applied to the design of such systems are discussed, with emphasis on the digital man-machine systems and system components. The main characteristics of contemporary photogrammetric systems are outlined in regard to both their hardware and software, including some remarks on automation and orthophototechniques. The general descriptions are supported by examples from two systems: one predominantly digital and the other predominantly analog. These examples concern the instrumental developments in the Photogrammetric Research Laboratories of the National Research Council of Canada.


Author(s):  
A. W. Tickner

Abstract Following World War II the National Research Council established a programme of Postdoctorate Fellowships to meet the increasing need for postdoctoral training. Initially for tenure in the NRC laboratories and overseas, the fellowships were rapidly extended to Canadian universities, other federal departments and agencies and, eventually, Canadian industries. The development and achievements of the programme are reviewed from its inception in 1948 to its transfer to the new Natural Sciences and Engineering Research Council in 1978.


Author(s):  
M. Concarr ◽  
I. Sinkunaite ◽  
R. Murphy

This study compared the effect of an organic proteinate mineral source and an inorganic sulphate mineral source in relation to their effect on the stability of retinol acetate and cholecalciferol within simulated premixes, while comparing the stability of two different selenomethionine (SeMet) sources (selenium enriched yeast (SeYeast) and the chemically synthesised L-SeMet) in the presence of inorganic sulphate mineral sources within simulated premixes. Four vitamin-trace mineral premixes, two containing organic trace mineral sources in the form of proteinates and two containing inorganic trace mineral sources in the form of sulphates, were formulated so that, when added to a complete broiler feed at the appropriate inclusion rates, they contained the same amount of retinol acetate and cholecalciferol and varying levels of trace minerals (National Research Council recommended level, commonly used industry level or a reduced inclusion level). The two SeMet-trace mineral premixes were formulated to contain commonly used industry levels of vitamins and trace minerals. The two SeMet-trace mineral premixes differed in the source of SeMet. One premix contained chemically synthesised L-SeMet while the other contained SeYeast. The vitamin content of the four vitamin-trace mineral premixes was analysed after 14 and 84 days in storage by ultra-high performance liquid chromatography and the amount present within each of the premixes was compared to the quantity determined prior to storage. In general, the premixes formulated with the sulphate trace mineral source were found to have higher losses of retinol acetate and cholecalciferol than those formulated with the proteinate trace mineral source. The inclusion of the proteinate minerals at both National Research Council and reduced inclusion levels significantly (P≤0.05) increased the stability of both the vitamins when compared to the inorganic sulphate mineral sources included at commonly used industry levels. The SeMet content of the two SeMet-trace mineral premixes was analysed after 49 days in storage by high performance liquid chromatography – inductively coupled plasma mass spectrometry and the amount of SeMet present within each of the samples was compared to the quantity determined prior to storage. SeMet present within the SeYeast was found to be significantly more stable (P≤0.05) than the chemically synthesised L-SeMet.


1972 ◽  
Vol 1 (13) ◽  
pp. 1
Author(s):  
M.P. O'Brien

The Canadian Organizing Committee, the Vancouver Executive Committee and the National Research Council of Canada have done a superb job in planning this conference and in carrying out the enormous amount of detail necessary for its realization. On behalf of the Coastal Engineering Research Council, the other participating organizations, and all of the attendees I thank most heartily all who participated in this work. I am personally most grateful to those representatives of the Canadian Committee who made the final selection of papers. I should explain at this point that a small papers Committee is appointed for each of these conferences to review the summaries submitted by the authors - but this screening is intended only to appraise their appropriateness for a coastal engineering audience - and to eliminate those few papers which are promotional "blurbs". It has not been a technical review such as is made for "refereed" technical and scientific journals. The number of papers submitted for this Conference passing this simple review far exceeded the reasonable limits of the program - and for a brief period the Papers Committee faced the new and distasteful task of selection among papers acceptable under past standards. However, the problem was handled by the Canadian Committee - applying a formula which seemed equitable and reasonable. I trust that those affected concur in this judgment.


2014 ◽  
Vol 11 (3) ◽  
pp. 207 ◽  
Author(s):  
Aaron G. Schultz ◽  
David Boyle ◽  
Danuta Chamot ◽  
Kimberly J. Ong ◽  
Kevin J. Wilkinson ◽  
...  

Environmental context The increased use of nanomaterials in industrial and consumer products requires robust strategies to identify risks when they are released into the environment. Aquatic toxicologists are beginning to possess a clearer understanding of the chemical and physical properties of nanomaterials in solution, and which of the properties potentially affect the health of aquatic organisms. This review highlights the main challenges encountered in aquatic nanotoxicity testing, provides recommendations for overcoming these challenges, and discusses recent studies that have advanced our understanding of the toxicity of three important OECD nanomaterials, titanium dioxide, zinc oxide and silver nanomaterials. Abstract Aquatic nanotoxicologists and ecotoxicologists have begun to identify the unique properties of the nanomaterials (NMs) that potentially affect the health of wildlife. In this review the scientific aims are to discuss the main challenges nanotoxicologists currently face in aquatic toxicity testing, including the transformations of NMs in aquatic test media (dissolution, aggregation and small molecule interactions), and modes of NM interference (optical interference, adsorption to assay components and generation of reactive oxygen species) on common toxicity assays. Three of the major OECD (Organisation for Economic Co-operation and Development) priority materials, titanium dioxide (TiO2), zinc oxide (ZnO) and silver (Ag) NMs, studied recently by the Natural Sciences and Engineering Research Council of Canada (NSERC), National Research Council of Canada (NRC) and the Business Development Bank of Canada (BDC) Nanotechnology Initiative (NNBNI), a Canadian consortium, have been identified to cause both bulk effect, dissolution-based (i.e. free metal), or NM-specific toxicity in aquatic organisms. TiO2 NMs are most toxic to algae, with toxicity being NM size-dependent and principally associated with binding of the materials to the organism. Conversely, dissolution of Zn and Ag NMs and the subsequent release of their ionic metal counterparts appear to represent the primary mode of toxicity to aquatic organisms for these NMs. In recent years, our understanding of the toxicological properties of these specific OECD relevant materials has increased significantly. Specifically, researchers have begun to alter their experimental design to identify the different behaviour of these materials as colloids and, by introducing appropriate controls and NM characterisation, aquatic nanotoxicologists are now beginning to possess a clearer understanding of the chemical and physical properties of these materials in solution, and how these materials may interact with organisms. Arming nanotoxicologists with this understanding, combined with knowledge of the physics, chemistry and biology of these materials is essential for maintaining the accuracy of all future toxicological assessments.


1972 ◽  
Vol 1 (13) ◽  
Author(s):  
Morrough P. O'Brien

The Canadian Organizing Committee, the Vancouver Executive Committee and the National Research Council of Canada have done a superb job in planning this conference and in carrying out the enormous amount of detail necessary for its realization. On behalf of the Coastal Engineering Research Council, the other participating organizations, and all of theattendees I thank most heartily all who participated in this work.


Author(s):  
Mark H. Ellisman

The increased availability of High Performance Computing and Communications (HPCC) offers scientists and students the potential for effective remote interactive use of centralized, specialized, and expensive instrumentation and computers. Examples of instruments capable of remote operation that may be usefully controlled from a distance are increasing. Some in current use include telescopes, networks of remote geophysical sensing devices and more recently, the intermediate high voltage electron microscope developed at the San Diego Microscopy and Imaging Resource (SDMIR) in La Jolla. In this presentation the imaging capabilities of a specially designed JEOL 4000EX IVEM will be described. This instrument was developed mainly to facilitate the extraction of 3-dimensional information from thick sections. In addition, progress will be described on a project now underway to develop a more advanced version of the Telemicroscopy software we previously demonstrated as a tool to for providing remote access to this IVEM (Mercurio et al., 1992; Fan et al., 1992).


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