Search results for "Workflow"
showing 10 items of 133 documents
The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations
2014
The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design.
On a new robust workflow for the statistical and spatial analysis of fracture data collected with scanlines (or the importance of stationarity)
2020
Abstract. We present an innovative workflow for the statistical analysis of fracture data collected along scanlines, composed of two major stages, each one with alternative options. A prerequisite in our analysis is the assessment of stationarity of the dataset, which is motivated by statistical and geological considerations. Calculating statistics on non-stationary data can be statistically meaningless, and moreover the normalization and/or sub-setting approach that we discuss here can greatly improve our understanding of geological deformation processes. Our methodology is based on performing non-parametric statistical tests, which allow detecting important features of the spatial distrib…
Peek polymer in orthodontics : a pilot study on children
2017
The purpose of the study has been making the orthodontic space maintainers in PEEK polymer (Polyetheretherketone) through a digital workflow. New digital technologies are taking hold in diagnosis, therapy and in dental laboratories. The digital world can help dentist in diagnosis and therapy: -diagnosis through the acquisition of radiographic images (CBCT) or scanners which allow the creation of 3D digital models - about therapy thanks to dental CAD CAM system. It consists of design devices through an dedicated software CAD and then realize devices through CAM system. We used digital system to improve the quality of the treatment and reduce costs. Peek polymer, subject of studies in recent …
Next generation diagnostic algorithm in non-small cell lung cancer predictive molecular pathology: The KWAY Italian multicenter cost evaluation study
2022
Abstract Aims The KWAY project aims to investigate the economic sustainability of the up-front NGS technologies adoption in the analysis of clinically relevant molecular alterations in NSCLC patients. Methods The diagnostic workflow and the related sustained costs of five Italian referral centers were assessed in four different evolving scenarios were analyzed. For each scenario, two alternative testing strategies were evaluated: the Maximized Standard strategy and the Maximized NGS strategy. Results For each center, the robustness of obtained results was verified through a deterministic sensitivity analysis, observing the variation of total costs based on a variation of ±20 % of the input …
Algorithm for workcells design
2021
The paper presents a methodology for the design of the manufacturing cells, covering all the necessary steps, from the analysis of the customers’ needs, to part families for group technologies, process engineering, control procedures, production rate, production planning (push or pull workflow), supply in the manufacturing cell, workcell configuration, work standardisation. The necessary tools through each stage are presented. Also, there are presented links to major company systems. For each design stage, deliverables are specified. this design approach is not linear. At each stage it is possible (and indicated) to go back and analyse the previously established parameters. The methodology …
Evaluation of FASP, SP3, and iST Protocols for Proteomic Sample Preparation in the Low Microgram Range
2017
Efficient and reproducible sample preparation is a prerequisite for any robust and sensitive quantitative bottom-up proteomics workflow. Here, we performed an independent comparison between single-pot solid-phase-enhanced sample preparation (SP3), filter-aided sample preparation (FASP), and a commercial kit based on the in-StageTip (iST) method. We assessed their performance for the processing of proteomic samples in the low μg range using varying amounts of HeLa cell lysate (1-20 μg of total protein). All three workflows showed similar performances for 20 μg of starting material. When handling sample sizes below 10 μg, the number of identified proteins and peptides as well as the quantitat…
A Proposed Knowledge Based Approach for Solving Proteomics Issues
2010
In this paper we present a novel knowledge-based approach that aims at helping scientists to face and resolve a large number of proteomics problem. The system architecture is based on an ontology to model the knowledge base, a reasoner that starting from the user's request and a set of rules builds the workflow of tasks to be done, and an executor that runs the algorithms and software scheduled by the reasoner. The system can interact with the user showing him intermediate results and several options in order to refine the workflow and supporting him to choose among different forks. Thanks to the presence of the knowledge base and the modularity provided by the ontology, the system can be e…
GeneTonic: an R/Bioconductor package for streamlining the interpretation of RNA-seq data
2021
AbstractBackgroundThe interpretation of results from transcriptome profiling experiments via RNA sequencing (RNA-seq) can be a complex task, where the essential information is distributed among different tabular and list formats - normalized expression values, results from differential expression analysis, and results from functional enrichment analyses. A number of tools and databases are widely used for the purpose of identification of relevant functional patterns, yet often their contextualization within the data and results at hand is not straightforward, especially if these analytic components are not combined together efficiently.ResultsWe developed the GeneTonic software package, whi…
Participants' perceptions of an intervention implemented in an Action Research Nursing Documentation Project.
2017
Aims and objectives The aim of this study is to describe healthcare professionals’ experiences and perceptions of an intervention implemented in an action research project conducted to improve nursing documentation practices in four municipalities in Norway. Background Documentation of individualized patient care is a continuing concern in healthcare services and could impacts the quality and safety of healthcare. Use of electronic systems has made some aspects of documentation more comprehensive, but creation of an individualized care plan remains a pressing issue. Design A qualitative descriptive design was used. Methods An action research project was conducted between 2010–2012 to improv…
Quantum chemical meta-workflows in MoSGrid
2014
Quantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end-user desired meta-workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted to UNICORE. The workflows are stored in the Molecular Simulation Grid repository and ported to the SHIWA repository. © 2014 John Wiley & Sons, Ltd.