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Target audience: research data scientist 

and

Resource type: workflow 


Containerized Serial Crystallography “CrystFEL” VISA workflow

Experiments generate up to 150 TB per day of data saved at the measurement facility. Such large datasets are impractical for users to take home. Subsequent analysis needs to be performed remotely making it attractive for deployment as a cloud-like use case. Involving EOSC in the analysis and...

Scientific topics: crystallography

Keywords: CrystFEL, Serial crystallography, pulsed X-ray beam, VISA

Resource type: workflow

Containerized Serial Crystallography “CrystFEL” VISA workflow https://pan-training.eu/materials/containerized-serial-crystallography-crystfel-visa-workflow Experiments generate up to 150 TB per day of data saved at the measurement facility. Such large datasets are impractical for users to take home. Subsequent analysis needs to be performed remotely making it attractive for deployment as a cloud-like use case. Involving EOSC in the analysis and re-use of this data is an appropriate use case. Serial crystallography is a beam-line technique for collecting information on the structure of a protein without growing large protein crystals. Instead, a large number of small protein crystals are held in a pulsed X-ray beam. In a second step, the series of produced images are used to reconstruct a precise 3-D image of the protein structure. Serial crystallography is the preferred technique for obtaining diffraction data of proteins at room temperature, where radiation damage from the X-ray beam starts rapidly. The standard software for analysing serial crystallography is “CrystFEL”. The proposed workflow was rendered in a standard fashion, which would allow it to be easily adopted by arbitrary systems or also other containerized applications. The only requirements are an Apptainer installation on the system and a Docker or Singularity/Apptainer image of the application, as well as an adjustment of the configuration file for the wrapper script. crystallography CrystFEL, Serial crystallography, pulsed X-ray beam, VISA research data scientist scientific
Full-field Tomography at PSI

This workflow has some details on the instrument the data is produced from (TOMCAT beamline) and the infrastructure PSI has concerning their data. If you are more interested in the science and want to reproduce the data and not bother with the surrounding details/context, please refer to the...

Keywords: synchrotron, imaging, Jupyter notebooks, Python, Pulmonary arterial hypertension

Resource type: workflow

Full-field Tomography at PSI https://pan-training.eu/materials/full-field-tomography-at-psi This workflow has some details on the instrument the data is produced from (TOMCAT beamline) and the infrastructure PSI has concerning their data. If you are more interested in the science and want to reproduce the data and not bother with the surrounding details/context, please refer to the Pulmonary arterial hypertension research workflow. Full-field Tomography at PSI Tomography datasets often present large volumes (100 GBs - few TBs) difficult to compress and transfer. The tomographic reconstruction is highly demanding on compute (GPU) and storage resources for the intermediate and/or final result. In addition, the optional image segmentation step may be demanding on computer memory. The offline analysis (after experiment) could be performed remotely by users at home making it attractive for deployment as a cloud-like use case. Finally, this technique is applied at many facilities and in different scientific domains - therefore a portable result is more useful. This entire process is illustrated with a typical experiment. synchrotron, imaging, Jupyter notebooks, Python, Pulmonary arterial hypertension research data scientist life scientists