Submit NMR spectra to Zenodo

Experimental feature

Submitting data to Zenodo is still an experimental feature. Please test it in the sandbox and share your feedback on https://www.nmrium.com/contact.

Visit the NMRium dataset on Zenodo to browse submitted datasets.

You may also check the NMRium dataset in the sandbox but don't forget they may deleted anytime.

Submit NMR spectra to Zenodo with direct integration into NMRium for interactive visualization and analysis. This tool enables the ultimate FAIR data submission for NMR datasets, making your research data Findable, Accessible, Interoperable, and Reusable.

About

zenodo-nmrium is a command-line tool designed to streamline the submission of NMR spectra datasets to Zenodo while leveraging the power of NMRium for interactive, web-based visualization.

Why FAIR Data Matters

This tool ensures your NMR data follows FAIR principles:

Findable: Your data is registered and discoverable on Zenodo
Accessible: Data is freely available on the public internet
Interoperable: Data is stored as a zip file that contains the original NMR data that work with NMRium and other tools
Reusable: Rich metadata and open licenses facilitate reuse by others

The Ultimate Goal

zenodo-nmrium enables a complete FAIR data workflow:

Organize your data: Package each NMR sample in a folder or as a .nmrium.zip file
Store in Zenodo: Upload your data to Zenodo (sandbox for testing, production for publication)
Interactive visualization: All data is directly accessible from Zenodo and can be viewed interactively in NMRium
Table of contents: Navigate between multiple samples through a structured table of contents
Community sharing: Join the NMRium community on Zenodo to discover and access all community-submitted datasets

Installation

Pre-built Binary (macOS ARM64)

A pre-built binary is available for macOS ARM64 (Apple Silicon):

curl -o zenodo-nmrium https://www.lactame.com/lib/zenodo-nmrium/HEAD/zenodo-nmrium-darwin-arm64 && chmod 555 zenodo-nmrium

You can then use this command line using:

./zenodo-nmrium-darwin-arm64 <path> [options]

Note: Currently, binaries are only available for macOS ARM64. For other platforms, please contact us.

Quick Start

1. Organize Your Data

Create a folder with the following structure:

One folder or .nmrium.zip file per item in your menu/table of contents
Each folder/ZIP should contain all NMR data for a sample or group of samples
One index.yml metadata file at the root describing your entire dataset

Example folder structure:

my-nmr-dataset/
├── index.yml                    # Dataset metadata (required)
├── sample_1/                    # First sample (name will be reused in the table of content)
│   ├── structure.mol            # Optional: chemical structure file (molfile format)
│   ├── 12/                      # Experiment number of a native Bruker folder
│   │   ├── fid
│   │   ├── acqu
│   │   ├── acqus
│   │   ├── pdata/               # Processed data folder
│   │   │   └── 1/
│   │   │       ├── proc
│   │   │       ├── procs
│   │   │       └── ...
│   │   └── ...
│   ├── 13/                      # Another experiment
│   └── ...
├── sample_2.nmrium.zip          # Second sample was processed using NMRium. It could contain assignment
├── sample_3/
│   ├── structure.mol            # Optional: chemical structure file (molfile format)
│   └── spectrum.jdx             # JCAMP-DX file (e.g., exported from Topspin using `tojdx` or from MNova with peak assignments)
└── ...

Chemical structure files

Each sample folder may optionally contain a structure.mol file (MOL format) if the chemical structure is known. This allows NMRium to display and analyze the structure alongside the NMR spectra.

2. Create the Metadata File (index.yml)

The index.yml file is required and should be placed at the root of your dataset folder. It contains metadata about your entire dataset.

Example index.yml

title: NMR spectra dataset generated with NMRium CLI
description: |-
  <p>This is a dataset generated with NMRium CLI.</p>
  <p>The dataset will be visible and accessible in <strong>NMRium</strong>, providing an <strong>interactive</strong> viewing experience for NMR spectra analysis.</p>
  <p>This represents the <strong>ultimate FAIR data submission</strong> — ensuring that your data is Findable, Accessible, Interoperable, and Reusable.</p>
copyright: cc-by-4.0
keywords:
  - NMR spectra
  - FAIR data
  - Nuclear Magnetic Resonance
authors:
  - family_name: 'Zasso'
    given_name: 'Michaël'
    affiliation: 'Zakodium Sàrl, Switzerland'
    orcid: '0000-0001-5295-2159'
  - family_name: 'Bolaños'
    given_name: 'Alejandro'
    affiliation: 'Universidad del Valle, Cali, Colombia'
    orcid: '0000-0001-5933-5524'

Metadata Fields

Field	Type	Required	Description
`title`	String	Yes	Title of your NMR dataset
`description`	String (HTML)	Yes	Dataset description as a string in HTML format
`copyright`	String	Yes	License identifier (default: `cc-by-4.0`, e.g., `cc0-1.0`)
`keywords`	Array	No	List of keywords for dataset discoverability
`authors`	Array	Yes	List of dataset authors

Author Fields

Field	Type	Required	Description
`family-name`	String	Yes	Author's surname
`given-name`	String	Yes	Author's first name
`affiliation`	String	No	Author's institutional affiliation
`orcid`	String	No	Author's ORCID identifier (format: 0000-0000-0000-0000)

3. Get a Zenodo API Token

Sandbox (testing): https://sandbox.zenodo.org/account/settings/applications/tokens/new/
Production: https://zenodo.org/account/settings/applications/tokens/new/

You must enable deposit:action and deposit:write permissions when creating the token.

Create zenodo token

Different tokens

Sandbox and production tokens are always different. You will only see this token once, so save it in a secure location.

4. Submit Your Data

Basic submission to sandbox:

./zenodo-nmrium ./my-nmr-dataset -t YOUR_SANDBOX_TOKEN

Auto-publish after submission:

./zenodo-nmrium ./my-nmr-dataset -t YOUR_SANDBOX_TOKEN -a

Submit to production:

./zenodo-nmrium ./my-nmr-dataset -t YOUR_PRODUCTION_TOKEN -p

Combine options:

./zenodo-nmrium ./my-nmr-dataset --access-token YOUR_TOKEN --production --auto-publish

Remember

Use your sandbox token for testing and your production token for final submission. These tokens are different and cannot be used interchangeably.

Command Options

Usage: zenodo-submit <path> [options]

Positional Arguments:
  path                                    Path to dataset folder with index.yml and data

Options:
  -t, --access-token <token>              Zenodo API access token (required)
  -s, --sandbox                           Use sandbox environment (default)
  -p, --production                        Use production environment
  -a, --auto-publish                      Auto-publish after submission
  -d, --data-selection <type>             Data selection for NMRium visualization
                                          Choices: ft, fid, both, preferFT, preferFID
                                          Default: ft
  -h, --help                              Show this help message

Option Details

Positional Argument: path (Required)

Description: Path to your dataset folder
Contains: index.yml file and NMR data folders/ZIPs
Example: ./my-nmr-dataset, /Users/username/data/spectra

Access Token (-t, --access-token) - REQUIRED

Description: API token for authentication with Zenodo
How to get:
1. Log in to Zenodo (sandbox or production)
2. Go to Account → Settings → Applications → Personal access tokens
3. Click "New token"
4. Give it a name (e.g., "NMRium submission")
5. Select the required scopes: deposit:action and deposit:write
6. Click "Create" to generate the token
7. Copy the token
Important:
- Sandbox and production will have different tokens
- Keep tokens private and secure
- Never commit tokens to version control
- Ensure your token has deposit:action and deposit:write permissions
Usage: -t YOUR_TOKEN or --access-token YOUR_TOKEN

Environment (-s, --sandbox | -p, --production)

Default: Sandbox (if neither -s nor -p is specified, data will be submitted to sandbox)
Usage:
- -s or no flag: Submit to Zenodo sandbox (test environment)
- -p: Submit to production environment (public, permanent)
Important: Cannot use both -s and -p simultaneously
Workflow: Test in sandbox first, then use -p for production

Sandbox vs. Production:

Aspect	Sandbox	Production
Purpose	Testing and development	Final publication
Data retention	Cleaned periodically	Permanent
Public access	Limited	Full public access
DOI	Sandbox DOI	Permanent DOI
Recommended for	First submissions, testing	Final datasets

Auto-publish (-a, --auto-publish)

Description: Automatically publish the record after submission
Behavior:
- Without -a: Record created in draft state (you can review before publishing)
- With -a: Record immediately published and public
Usage: -a or --auto-publish (no value needed)
Recommendation:
- Omit for first submission (review before publishing)
- Use -a for batch submissions after testing

Data Selection (-d, --data-selection)

Description: Controls which NMR data types are shown in NMRium
Choices:
- ft: Show only processed (Fourier Transform) spectra (default)
- fid: Show only raw FID data
- both: Show both processed and FID
- preferFT: If both FID and processed are available, show processed
- preferFID: If both FID and processed are available, show FID
Default: ft
Usage: -d ft, --data-selection both
Example: For comparing raw and processed data: -d both

Visit the NMRium dataset on Zenodo to browse submitted datasets.

About​

Why FAIR Data Matters​

The Ultimate Goal​

Installation​

Pre-built Binary (macOS ARM64)​

Quick Start​

1. Organize Your Data​

2. Create the Metadata File (index.yml)​

Example index.yml​

Metadata Fields​

Author Fields​

3. Get a Zenodo API Token​

4. Submit Your Data​

Basic submission to sandbox:​

Auto-publish after submission:​

Submit to production:​

Combine options:​

Command Options​

Option Details​

Positional Argument: path (Required)​

Access Token (-t, --access-token) - REQUIRED​

Environment (-s, --sandbox | -p, --production)​

Auto-publish (-a, --auto-publish)​

Data Selection (-d, --data-selection)​