Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy
This paper describes our recent and ongoing efforts to enhance the curation of scientific workflows to improve reproducibility and reusability of biomolecular nuclear magnetic resonance (bioNMR) data. Our efforts have focused on both developing a workflow management system, called CONNJUR Workflow B...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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University of Edinburgh
2019-04-01
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| Series: | International Journal of Digital Curation |
| Online Access: | http://www.ijdc.net/article/view/657 |
| _version_ | 1828781757658300416 |
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| author | Douglas Heintz Michael R Gryk |
| author_facet | Douglas Heintz Michael R Gryk |
| author_sort | Douglas Heintz |
| collection | DOAJ |
| description | This paper describes our recent and ongoing efforts to enhance the curation of scientific workflows to improve reproducibility and reusability of biomolecular nuclear magnetic resonance (bioNMR) data. Our efforts have focused on both developing a workflow management system, called CONNJUR Workflow Builder (CWB), as well as refactoring our workflow data model to make use of the PREMIS model for digital preservation. This revised workflow management system will be available through the NMRbox cloud-computing platform for bioNMR. In addition, we are implementing a new file structure which bundles the original binary data files along with PREMIS XML records describing the provenance of the data. These are packaged together using a standardized file archive utility. In this manner, the provenance and data curation information is maintained together along with the scientific data. The benefits and limitations of these approaches, as well as future directions, are discussed in this paper. |
| first_indexed | 2024-12-11T17:38:16Z |
| format | Article |
| id | doaj.art-1b65691af8fa4eb4b9baa5a9a40b7de4 |
| institution | Directory Open Access Journal |
| issn | 1746-8256 |
| language | English |
| last_indexed | 2024-12-11T17:38:16Z |
| publishDate | 2019-04-01 |
| publisher | University of Edinburgh |
| record_format | Article |
| series | International Journal of Digital Curation |
| spelling | doaj.art-1b65691af8fa4eb4b9baa5a9a40b7de42022-12-22T00:56:36ZengUniversity of EdinburghInternational Journal of Digital Curation1746-82562019-04-0113110.2218/ijdc.v13i1.657Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance SpectroscopyDouglas Heintz0Michael R Gryk1University of Illinois, Urbana-ChampaignUniversity of Illinois, Urbana-ChampaignThis paper describes our recent and ongoing efforts to enhance the curation of scientific workflows to improve reproducibility and reusability of biomolecular nuclear magnetic resonance (bioNMR) data. Our efforts have focused on both developing a workflow management system, called CONNJUR Workflow Builder (CWB), as well as refactoring our workflow data model to make use of the PREMIS model for digital preservation. This revised workflow management system will be available through the NMRbox cloud-computing platform for bioNMR. In addition, we are implementing a new file structure which bundles the original binary data files along with PREMIS XML records describing the provenance of the data. These are packaged together using a standardized file archive utility. In this manner, the provenance and data curation information is maintained together along with the scientific data. The benefits and limitations of these approaches, as well as future directions, are discussed in this paper.http://www.ijdc.net/article/view/657 |
| spellingShingle | Douglas Heintz Michael R Gryk Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy International Journal of Digital Curation |
| title | Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy |
| title_full | Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy |
| title_fullStr | Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy |
| title_full_unstemmed | Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy |
| title_short | Curating Scientific Workflows for Biomolecular Nuclear Magnetic Resonance Spectroscopy |
| title_sort | curating scientific workflows for biomolecular nuclear magnetic resonance spectroscopy |
| url | http://www.ijdc.net/article/view/657 |
| work_keys_str_mv | AT douglasheintz curatingscientificworkflowsforbiomolecularnuclearmagneticresonancespectroscopy AT michaelrgryk curatingscientificworkflowsforbiomolecularnuclearmagneticresonancespectroscopy |