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.

The current public processing workflow is intentionally limited to validated 1D experiments. Multi-dimensional datasets may still be classified and inspected, but their processing remains outside the public supported scope until the scientific characterization work is complete.

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(
...     apodization="em", 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, gb, ssb, pow, ...])	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=None, gb=None, ssb=None, pow=None, 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.

The supported public processing workflow currently covers validated 1D experiments only.

Parameters

apodization (str, optional) – Apodization function name ('em', 'gm', 'sp'). Only accepted for time-domain data. Frequency-domain datasets reject explicit apodization requests.
lb (float or Quantity, optional) – Explicit line-broadening parameter for 'em' and Lorentzian term for 'gm'. If omitted, the selected core apodization function uses its own default.
gb (float or Quantity, optional) – Explicit Gaussian broadening parameter for 'gm'. If omitted, the selected core apodization function uses its own default.
ssb (float, optional) – Explicit sine-bell shift parameter for 'sp'. Must be positive when provided. If omitted, the selected core apodization function uses its own default.
pow (float, optional) – Explicit exponent parameter for 'sp'. Only 1 and 2 are accepted by the public API. If omitted, the selected core apodization function uses its own default.
size (int, optional) – Zero-fill target size. Only applied to time-domain data.
phase (str, optional) – 'manual' to apply explicit phc0/phc1, 'metadata' to apply the dataset’s current phase metadata via pk(), or None for no phasing. 'metadata' uses the dataset’s own meta.phc0 / meta.phc1 state when present; it does not replay vendor_profile or TopSpin procs values.
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.
NotImplementedError – If the dataset is multi-dimensional and therefore outside the current public supported processing scope.
ValueError – If an apodization parameter combination is incompatible with the selected apodization mode.

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

Processing a 1D NMR spectrum