Download Datasets

Download

Datasets may be downloaded by selecting the Download action from the context menu, which is accessed from the context menu by right-clicking on a selected dataset (or set of datasets).

Users may choose between two download formats:

• Organized for TopSpin
• Organized by Experiment

The selected datasets are packaged into a zip file and downloaded through your browser to the local Downloads folder.

All files are included, including supplemental data and any contents from the post-acquisition directory.

An `experiments.csv` file is placed in the root of the zip archive. It lists the downloaded experiments in the following format:

Path	Display Name	Dataset Name	Facility	Spectrometer	Field	State	Pulse Program	# dims	# dims collected	direct nuclei	nuclei	Temp	Classification	Sample	Date	NAN User	PI	Workstation User	UUID
NMR800-NEO/polx/5	HSQC	polx/5	Mullen	NMR800-NEO	800	solution	hsqcetf3gpsi	2	2	1H	1H,15N	298	test	polx	2025-01-24T00:06:36-05:00	Bloch	Purcell	Rabi	fb5323d6-fcae-4328-a908-9f6ff1d88512
NMR600-NEO/ubiquitin/9	1D 1H	ubiquitin/9	Mullen	NMR600-NEO	600	solution	zgpr	1	1	1H	1H	298	calibration	ubiquitin	2025-02-24T00:06:36-05:00	Bloch	Purcell	Rabi	fb5323d6-fcae-4328-a908-9f6ff1d88518
NMR600-NEO/ubiquitin/9	1D 1H	ubiquitin/9	Mullen	NMR600-NEO	600	solution	zgpr	1	1	1H	1H	298	calibration	ubiquitin	2025-02-24T00:06:47-05:00	Bloch	Purcell	Rabi	fb5323d6-fcae-4328-a908-9f6ff1d88519
NMR600-NEO/ubiquitin/10	1D NOESY	ubiquitin/10	Mullen	NMR600-NEO	600	solution	noesygppr1d	1	1	1H	1H	298	successful	ubiquitin	2025-02-24T00:07:26-05:00	Bloch	Purcell	Rabi	fb5323d6-fcae-4328-a908-9f6ff1d8854

Dataset Metadata Files

Each individual dataset directory includes several additional files or directories

• provenance.prov – a W3C PROV file describing the complete provenance of the dataset
• sample_metadata.xml – an XML file containing sample information, if applicable
• experiment.csv – a single-entry CSV file describing the dataset (same format as the main experiments.csv)
• identity.xml – an internal-use XML file that can generally be ignored by users
• supplemental_data – A directory containing additional supplemental data files that the user uploaded for the dataset
• supplemental_data.csv – a CSV file with the category, type, value, and description for all supplemental data entries.
• post_acquisition – a directory containing file contents retrieved from the post_acquisition directory on NMRbox

The location of these files / directories differs slightly depending on the organization format.

Organized for TopSpin

When Organized for TopSpin is selected, the download is structured to match the standard Bruker TopSpin format. Datasets are grouped under directories named for the spectrometer used for acquisition (e.g., NMR800-NEO, NMR600-NEO).

Each dataset resides in a subdirectory under the dataset name, with an additional level for the experiment number (EXPNO). If two datasets have the same dataset name and experiment number, the older one will have a timestamp suffix to avoid overwriting (e.g., 9_20250224000647).

The provenance.prov, sample_metadata.xml, experiment.csv, and identity.xml files are placed inside the experiment number (EXPNO) directory alongside the standard TopSpin files.

This format is ideal when multiple experiments would need to be opened in TopSpin as the experiment_diretory/EXPNO format is strictly preserved with multiple EXPNO directories residing under the experiment_directory.

Example Layout

NMR800-NEO/
└── polx/
    └── 5/
        ├── ser
        ├── acqus
        ├── acqu2s
        ├── pulseprogram
        ├── lists/
        ├── pdata/
        ├── ...
        ├── provenance.prov
        ├── sample_metadata.xml
        ├── experiment.csv
        ├── identity.xml
        ├── supplemental_data/
        └── post_acquisition/

NMR600-NEO/
└── ubiquitin/
    ├── 9/
    │   ├── fid
    │   ├── acqus
    |   ├── pulseprogram
    |   ├── lists/
    |   ├── pdata/
    |   ├── ...
    │   ├── provenance.prov
    │   ├── sample_metadata.xml
    │   ├── experiment.csv
    │   ├── identity.xml
    |   ├── supplemental_data/
    |   └── post_acquisition/


    ├── 9_20250224000647/
    │   ├── fid
    │   ├── acqus
    |   ├── pulseprogram
    |   ├── lists/
    |   ├── pdata/
    |   ├── ...
    │   ├── provenance.prov
    │   ├── sample_metadata.xml
    │   ├── experiment.csv
    │   ├── identity.xml
    |   ├── supplemental_data/
    |   └── post_acquisition/

    └── 10/
        ├── fid
        ├── acqus
        ├── acqu2s
        ├── pulseprogram
        ├── lists/
        ├── pdata/
        ├── ...
        ├── provenance.prov
        ├── sample_metadata.xml
        ├── experiment.csv
        ├── identity.xml
        ├── supplemental_data/
        └── post_acquisition/

experiments.csv

Organized by Experiment

When Organized by Experiment is selected, the download is structured so that each dataset resides in its own top-level directory named using the format:

YYYYMMDDTHHMMSS_Spectrometer_PulseProgram

Inside each of these timestamped directories:

• The Bruker dataset is nested in a folder named with the Bruker dataset name (e.g., polx, ubiquitin)
• That folder contains the experiment number as a subfolder (e.g., 5, 9, 10)
• The experiment directory contains the standard TopSpin file layout
• The dataset-specific provenance.prov, sample_metadata.xml, experiment.csv, and identity.xml files are placed in the top-level timestamped directory

Example Layout

20250124T000636_NMR800-NEO_hsqcetf3gpsi/
├── provenance.prov
├── sample_metadata.xml
├── experiment.csv
├── identity.xml
└── polx/
    └── 5/
        ├── fid
        ├── acqus
        ├── acqu2s
        ├── pulseprogram
        └── pdata/

20250224T000636_NMR600-NEO_zgpr/
├── provenance.prov
├── sample_metadata.xml
├── experiment.csv
├── identity.xml
└── ubiquitin/
    └── 9/
        ├── fid
        ├── acqus
        └── pdata/

20250224T000647_NMR600-NEO_zgpr/
├── provenance.prov
├── sample_metadata.xml
├── experiment.csv
├── identity.xml
└── ubiquitin/
    └── 9/
        ├── fid
        ├── acqus
        └── pdata/

20250224T000726_NMR600-NEO_noesygppr1d/
├── provenance.prov
├── sample_metadata.xml
├── experiment.csv
├── identity.xml
└── ubiquitin/
    └── 10/
        ├── fid
        ├── acqus
        └── pdata/

experiments.csv