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Spectrometry- Biomolecular Nuclear Magnetic Resonance Spectroscopy

MeSH ID: D019906

NMR spectroscopy on small- to medium-size biological macromolecules. This is often used for structural investigation of proteins and nucleic acids, and often involves more than one isotope.

Best practice for sharing this type of data:
Data may be stored and archived in single FID/SER files, and processed structural information may be submitted in the PDBx/mmCIF format. Information may be shared in accordance with recommendations for the representation of nuclear magnetic resonance spectroscopy data. Key elements include a description of the solution conditions used for structure determination, representation of covalent structures of molecules in the system reported, etc. Assigned chemical shifts, coupling constants, and constraints used for structure calculation should be presented as tabular data: Tabular data should be saved as a .txt or .csv file. The first row(s) should contain information about the dataset, such as the data file name, author, today's date, when the data within the file were last modified, and companion file names. Please also state which symbol has been used to denote missing data (NA is preferred). Column headings should describe the content of each column and contain only numbers, letters, and underscores - no spaces or special characters. Lowercase letters are preferred. Row names should be consistent with those used in the article and in other related datasets.

Most suitable repositories:
Data may be added to repositories such as BMRB, Carbohydrate Structure Database, Metabolights, PANGAEA, nmrshiftdb2, NDB, and PDB.

Best practice for indicating re-use of existing data:
For public datasets please provide a DOI or other stable identified for the dataset itself *and* include a citation for the dataset in the reference list. Be sure to indicate exactly which data has been re-used, particularly when multiple versions of the dataset exist. In many cases, this is best achieved by sharing the code used to extract the part of the data that you analyzed. In some cases it may be best to share the exact dataset(s) you analyzed as well.

For access-controlled data authors should provide a link to instructions for obtaining access (e.g. here is the information page for ADNI (Alzheimer's Disease Neuroimaging Initiative):

When re-using a private dataset from a previous study please contact the data owners to discuss how the data can be made public.

data_type/spectrometry/nuclear_magnetic_resonance_biomolecular.txt · Last modified: 2022/07/08 05:40 by souad