Data files

Make sure the file names are constructed only from alphanumerals [A-Z,a-z,0-9], underscores [_], hyphens [-] and dots [.], with no whitespaces, brackets, other punctuations or symbols.
Filename should be unique in a study.
Do not include subdirectories.
Files archived by tar or zip per study or sample, are accepted. Do not include subdirectories.

Mass spectrometry (MS)

Raw data file

Raw data files generated by measurement platforms. MetaboBank accepts open standard files such as mzML as raw data files. Enter raw data filenames in “Raw Data File” column of SDRF. If there are more than one file for a sample (SDRF one row), group them by tar or zip per sample.

Processed data file

Analyzed data or summary on which conclusion of associated paper is based.
Enter processed data filenames in “Processed Data File” column of SDRF. If there are more than one file for a sample (SDRF one row), group them by tar or zip per sample.

Metabolite assignment file

Submit information of identified metabolites in Metabolite assignment file (MAF). Please see Metabolite assignment file for details.

MS MAF excel (download)

Image file

For the MS imaging experiments, submit image files. Enter image data filenames in “Image Data File” column of SDRF. If there are more than one file for a sample (SDRF one row), group them by tar or zip per sample. Include configuration files for imaging experiments as much as possible.

NMR

Raw data file

Raw data files generated by measurement platforms. MetaboBank accepts open standard files such as nmrML as raw data files. Enter raw data filenames in “Raw Data File” column of SDRF. If there are more than one file for a sample (SDRF one row), group them by tar or zip per sample.
Include configuration files for NNR experiments as much as possible.

Processed data file

Metabolite assignment file

Submit information of identified metabolites in Metabolite assignment file (MAF). Please see Metabolite assignment file for details.

NMR MAF excel (download)

Metabolite assignment file

The metabolite assignment file (MAF) is recommended to include all metabolites/unknowns/features identified or annotated within the study. Please complete the table with as much information as possible. Sample names need to be added in the columns to the right of the table, in each column sample values per metabolite should be included.
The fixed MAF columns are as follows.

Column	Description	Example	Technology type
database_identifier	Database identifier for metabolite. ChEBI ID is recommended. This is optional field.	CHEBI:16919	MS and NMR
chemical_formula	Chemical formula of metabolite. This is optional field.	C4H9N3O2	MS and NMR
smiles	SMILES of metabolite. This is optional field.	CN(CC(O)=O)C(N)=N	MS and NMR
inchi	INCHI key of metabolite. This is optional field.	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)	MS and NMR
metabolite_identification	Identified metabolite name.	creatine	MS and NMR
metabolite_class	Class of metabolite	flavonoids	MS and NMR
mass_to_charge	The mass to charge (m/z) ratio.	132.0765	MS and NMR
fragmentation	Fragmentation	132,0870 l 90,0617 l 87,0618	MS
modifications	Chemical modifications.	[M+H]+	MS
charge	Charge	1	MS
retention_time	Retention time	0.85	MS
chemical_shift	Chemical shift of peak.		NMR
multiplicity	Multiplicity of peak		NMR
taxid	The NCBI taxonomy id for the organism from which the metabolite was obtained. https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi	9606	MS and NMR
species	Species name of the NCBI taxonomy.	Homo sapiens	MS and NMR
database	The database name used for metabolite identification.	CHEBI	MS and NMR
database_version	The database version used for metabolite identification.		MS and NMR
reliability	Reliability. Identification confidence of the metabolite. See https://www.ebi.ac.uk/metabolights/guides/Quick_start_Guide/Study%20Overview		MS and NMR
search_engine	Search engine		MS and NMR
search_engine_score	Search engine score		MS and NMR
peak_identifier			MS and NMR