spectrochempy.nmr.Experiment

class Experiment(dataset)[source]

NMR-specific scientific interpretation of an NDDataset.

Wraps an existing dataset and provides NMR-specific classification, validation, and state-aware processing orchestration. Does not copy, subclass, or mutate the underlying dataset.

Parameters:: dataset (NDDataset or list of NDDataset) – The NMR dataset (or list of datasets for pseudo-2D experiments) to interpret.

Examples

>>> import spectrochempy as scp
>>> fid = scp.nmr.read(path)
>>> experiment = scp.nmr.Experiment(fid)
>>> experiment.summary()
>>> spectrum = experiment.process(lb=10.0, phase="manual", phc0=45.0)

Attributes Summary

`dataset`	The primary source dataset (first dataset for lists).
`datasets`	All datasets (useful for pseudo-2D series).
`datatype`	Reader-reported datatype (`'FID'`, `'SER'`, `'1D'`, `'2D'`).
`domain`	`'time'`, `'frequency'`, `'mixed'`, or `'unknown'`.
`domains`	`'time'` or `'frequency'`.
`encoding`	Per-dimension quadrature encoding.
`experiment_type`	Best-guess experiment type from pulse program (may be `None`).
`is_frequency_domain`	True if all dimensions are in frequency domain.
`is_mixed_domain`	True if dimensions span both time and frequency domains.
`is_multi_dataset`	Whether this Experiment wraps multiple datasets.
`is_processable`	True if the data can be meaningfully processed further.
`is_processed`	True if the data appears to be fully processed frequency-domain.
`is_raw`	True if the data appears to be raw (unprocessed) time-domain.
`is_time_domain`	True if all dimensions are in time domain.
`ndim`	Number of data dimensions.
`nuclei`	Observed nucleus per dimension.
`source_kind`	Source data classification.

Methods Summary

`process`(*[, apodization, lb, size, phase, ...])	State-aware NMR processing.
`summary`()	Return a concise human-readable summary of the experiment.
`validate`()	Validate NMR-specific requirements of the dataset.

Attributes Documentation

dataset: The primary source dataset (first dataset for lists).

datasets: All datasets (useful for pseudo-2D series).

datatype: Reader-reported datatype ('FID', 'SER', '1D', '2D').

domain

'time', 'frequency', 'mixed', or 'unknown'.

Type:: Summarized domain

domains

'time' or 'frequency'.

Type:: Per-dimension domain

encoding: Per-dimension quadrature encoding.

experiment_type: Best-guess experiment type from pulse program (may be None).

is_frequency_domain: True if all dimensions are in frequency domain.

is_mixed_domain: True if dimensions span both time and frequency domains.

is_multi_dataset: Whether this Experiment wraps multiple datasets.

is_processable

True if the data can be meaningfully processed further.

Time-domain data is processable (FFT, apodization, etc.). Frequency-domain data is processable (phasing, baseline, etc.). Mixed-domain and unknown data are not processable in this PR.

is_processed: True if the data appears to be fully processed frequency-domain.

is_raw: True if the data appears to be raw (unprocessed) time-domain.

is_time_domain: True if all dimensions are in time domain.

ndim: Number of data dimensions.

nuclei: Observed nucleus per dimension.

source_kind

Source data classification.

One of: 'fid', 'ser', 'processed_1d', 'processed_2d', 'partially_processed', 'unknown'.

Methods Documentation

process(*, apodization=None, lb=1.0, size=None, phase=None, phc0=0.0, phc1=0.0)[source]

State-aware NMR processing.

Applies only operations that are scientifically appropriate for the current data domain. Never modifies the source dataset.

Parameters:

apodization (str, optional) – Apodization function name ('em', 'gm', 'sp'). Only applied to time-domain data. Ignored for frequency-domain.
lb (float) – Line broadening in Hz (for apodization='em'). Default 1.0.
size (int, optional) – Zero-fill target size. Only applied to time-domain data.
phase (str, optional) – 'manual' to apply phc0/'phc1, 'metadata' to use stored phase values, or None for no phasing.
phc0 (float) – Zero-order phase correction in degrees (manual mode).
phc1 (float) – First-order phase correction in degrees (manual mode).

Returns:

NDDataset – Processed dataset (copy of the source).

Raises:

RuntimeError – If the data domain does not support the requested operations, or if 2D processing is requested (not yet implemented).

summary()[source]: Return a concise human-readable summary of the experiment.

validate() -> ExperimentValidation: """ Validate NMR-specific requirements of the dataset. Uses canonical :class:`~spectrochempy_nmr.nmr_metadata.NMRMetadata` fields — no Bruker-specific field names are referenced. Returns ------- ExperimentValidation Report with ``errors``, ``warnings``, and ``info`` lists. """ report = ExperimentValidation() if not self._has_meta()[source]

Validate NMR-specific requirements of the dataset.

Uses canonical NMRMetadata fields — no Bruker-specific field names are referenced.

Returns:: ExperimentValidation – Report with errors, warnings, and info lists.

Examples using spectrochempy.nmr.Experiment