Download Datasets

Download

Datasets may be downloaded by selecting the Download action from the context menu, which is accessed 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

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).

Example Layout

The directory structure for the four datasets in the example would look like this:

NMR800-NEO/
└── polx/
    └── 5/
        ├── fid
        ├── acqus
        ├── acqu2s
        ├── pulseprogram
        ├── procs
        └── pdata/

NMR600-NEO/
└── ubiquitin/
    ├── 9/
    │   ├── fid
    │   ├── acqus
    │   ├── pulseprogram
    │   └── pdata/

    ├── 9_20250224000647/
    │   ├── fid
    │   ├── acqus
    │   └── pdata/

    └── 10/
        ├── fid
        ├── acqus
        └── pdata/

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

Within each of these timestamped directories is the full Bruker dataset layout:

• A folder named according to the Bruker dataset name (e.g., polx or ubiquitin)
• Inside that folder is the experiment number (e.g., 5, 9, 10)
• The data follows the standard TopSpin structure (e.g., fid, acqus, pdata/1/1r)

In addition to the dataset itself, each timestamped directory includes:

• provenance.prov – a W3C PROV file documenting the complete provenance of the dataset
• sample_metadata.xml – an XML file describing the sample, if applicable
• experiment.csv – a CSV file identical in format to the global experiments.csv but containing only a single row for the corresponding dataset
• identity.xml – an internal-use XML file (can typically be ignored by end users)

Example Layout

The directory structure for the four datasets in the example above would look like this:

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