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  • What’s New in Revision 0.11.1.dev

🚀 Getting Started

  • 5-minute quickstart
  • Installation guide
    • Installation Guide for Windows
    • Installation Guide for Mac OSX and Linux
    • Install in Google Colaboratory (Colab)
    • Optional Dependencies
    • Installation from Sources
  • Example's gallery
    • Core functionalities
      • How to use NDDataset
        • NDDataset creation and plotting example
        • NDDataset coordinates example
        • Units manipulation examples
        • Slice an NDDataset with indices and coordinates
        • NDDataset creation and plotting example
      • Interoperability
        • Interoperability with xarray and NetCDF
      • Import / Export
        • Reading datasets
        • Loading an IR (omnic SPG) experimental file
        • Loading Bruker OPUS files
        • Loading of experimental NMR data
        • Loading RAMAN experimental file
        • Reading Renishaw WiRE files
        • Reading SPC format files
      • Plotting datasets
        • Using plot_multiple to plot several datasets on the same figure
        • Choose an explicit plot type for a 2D IR dataset
        • Introduction to the plotting library
        • Apply built-in plotting styles
      • Project Management
        • Project creation
    • Analysis NDDataset
      • Decomposition
        • EFA example
        • EFA (Keller and Massart original example)
        • FastICA example
        • IRIS: 2D-IRIS analysis (plugin)
        • MCR-ALS example (adapted from Jaumot et al. 2005)
        • MCR-ALS with kinetic constraints
        • NMF analysis example
        • PCA example (iris dataset)
        • Load the Iris dataset
        • Fit a PCA model with automatic component selection
        • Fit a PCA model with a variance threshold
        • Inspect the loadings and scores
        • Visualize the results
        • PCA analysis example
        • Load and inspect the dataset
        • PCA on the full spectral range
        • Mask the saturated region and refit
        • Label the score plot with custom labels
        • Display the labeled score plot
        • SIMPLISMA example
        • Load and annotate the dataset
        • Fit the SIMPLISMA model
        • Visualize the results
        • Build synthetic concentration profiles
      • Cross-decomposition
        • PLS regression example
        • Load the corn NIR dataset
      • Curvefitting
        • Fitting 1D dataset
        • Load and prepare an IR spectrum
        • Define the fitting model
        • Create the optimizer and inspect the starting model
        • Fit the model
        • Built-in line-shape helpers
        • Solve a linear equation using LSTSQ
      • Peak analysis
        • Find peak maxima in an IR time series
        • Integrate a baseline-corrected IR band
    • Processing NDDataset
      • Apodization
        • Exponential window multiplication
        • Sine bell and squared Sine bell window multiplication
      • Baseline
        • NDDataset baseline correction
      • Denoising
        • Denoising a 2D Raman spectrum
        • Removing cosmic ray spikes from a Raman spectrum
      • Filtering
        • Savitky-Golay and Whittaker-Eilers smoothing of a Raman spectrum
        • Compare smoothing window sizes on a Raman spectrum
      • NMR processing (plugin-based)
        • Analysis CP NMR spectra
        • Processing a 1D NMR spectrum
        • Two-dimensional NMR processing
        • Processing Relaxation measurement
        • NMR: reading TopSpin files (plugin)
      • Processing Raman datasets
        • Processing RAMAN spectra
      • Transformations
        • Mask a saturated region and transform an IR dataset
        • Chemometric preprocessing
        • Preprocessing transformers and scikit-learn compatibility
    • Plugin-dependent functionality
      • IRIS plugin
        • IRIS: 2D-IRIS analysis (plugin)
      • NMR plugin
        • Loading of experimental NMR data
        • Exponential window multiplication
        • Sine bell and squared Sine bell window multiplication
        • Analysis CP NMR spectra
        • Processing a 1D NMR spectrum
        • NMR: reading TopSpin files (plugin)
      • PerkinElmer plugin
        • Reading a PerkinElmer SP file (plugin)
  • Getting help

📚 User's Guide & Tutorials

  • Introduction
  • Import & Export
    • Import Data in SpectroChemPy
    • Import IR Data
      • Import of OMNIC files
      • Import of Bruker OPUS files
      • Import/Export of JCAMP-DX files
  • Plotting
    • Plotting Overview
    • Customizing a Plot
    • Plotting Preferences
    • Plot Types
    • Styles
    • Advanced Matplotlib Integration
  • Processing
    • Slicing NDDatasets
    • Basic transformations
    • Chemometric preprocessing
    • Mathematical operations
    • Filtering, Smoothing and Denoising
    • Baseline corrections
    • Denoising
    • Apodization
    • Time domain baseline correction (NMR)
    • One-dimensional (1D) Fourier transformation
    • Real Fourier transform
    • FTIR interferogram processing
    • Alignment of datasets
  • Analysis
    • Peak Maxima Finding
    • Peak Analysis Workflow
    • Peak Integration
    • Fitting
    • Principal Component Analysis
    • Partial Least Squares Regression (PLSRegression)
    • MCR-ALS: Multivariate Curve Resolution with Alternating Least Squares
  • Plugins
    • Official plugins
    • NMR plugin
    • Tensor plugin
    • Hypercomplex (quaternion) plugin
    • IRIS plugin
    • Carroucell plugin
    • PerkinElmer plugin
    • Experimental plugins
    • Plugin-dependent Examples
    • Plugin roadmap
  • API Configuration
  • Core objects
    • The NDDataset object
    • More insight on coordinates
    • Methods to create NDDataset
    • Project management

🔍 Reference

  • Public API reference
    • spectrochempy.NDDataset
    • spectrochempy.Coord
    • spectrochempy.CoordSet
    • spectrochempy.empty
    • spectrochempy.zeros
    • spectrochempy.ones
    • spectrochempy.full
    • spectrochempy.empty_like
    • spectrochempy.zeros_like
    • spectrochempy.ones_like
    • spectrochempy.full_like
    • spectrochempy.eye
    • spectrochempy.identity
    • spectrochempy.random
    • spectrochempy.normal
    • spectrochempy.diag
    • spectrochempy.fromfunction
    • spectrochempy.fromiter
    • spectrochempy.arange
    • spectrochempy.linspace
    • spectrochempy.logspace
    • spectrochempy.geomspace
    • spectrochempy.take
    • spectrochempy.load
    • spectrochempy.read
    • spectrochempy.read_agilent
    • spectrochempy.read_csv
    • spectrochempy.read_ddr
    • spectrochempy.read_dir
    • spectrochempy.read_hdr
    • spectrochempy.read_jcamp
    • spectrochempy.read_labspec
    • spectrochempy.read_omnic
    • spectrochempy.read_opus
    • spectrochempy.read_perkinelmer
    • spectrochempy.read_quadera
    • spectrochempy.read_sdr
    • spectrochempy.read_soc
    • spectrochempy.read_spa
    • spectrochempy.read_spc
    • spectrochempy.read_spg
    • spectrochempy.read_srs
    • spectrochempy.read_topspin
    • spectrochempy.read_wire
    • spectrochempy.read_wdf
    • spectrochempy.read_mat
    • spectrochempy.read_matlab
    • spectrochempy.NDDataset.from_xarray
    • spectrochempy.NDDataset.from_netcdf
    • spectrochempy.load_iris
    • spectrochempy.download_nist_ir
    • spectrochempy.NDDataset.save
    • spectrochempy.NDDataset.save_as
    • spectrochempy.write
    • spectrochempy.write_csv
    • spectrochempy.write_jcamp
    • spectrochempy.write_mat
    • spectrochempy.write_matlab
    • spectrochempy.to_array
    • spectrochempy.to_netcdf
    • spectrochempy.to_xarray
    • spectrochempy.plot
    • spectrochempy.plot_1D
    • spectrochempy.plot_pen
    • spectrochempy.plot_scatter
    • spectrochempy.plot_scatter_pen
    • spectrochempy.plot_with_transposed
    • spectrochempy.plot_bar
    • spectrochempy.plot_2D
    • spectrochempy.plot_contour
    • spectrochempy.plot_contourf
    • spectrochempy.plot_image
    • spectrochempy.plot_lines
    • spectrochempy.plot_map
    • spectrochempy.plot_stack
    • spectrochempy.plot_3D
    • spectrochempy.plot_surface
    • spectrochempy.plot_waterfall
    • spectrochempy.plot_multiple
    • spectrochempy.multiplot
    • spectrochempy.multiplot_contour
    • spectrochempy.multiplot_contourf
    • spectrochempy.multiplot_lines
    • spectrochempy.multiplot_scatter
    • spectrochempy.multiplot_with_transposed
    • spectrochempy.show
    • spectrochempy.plot_score
    • spectrochempy.plot_scree
    • spectrochempy.plot_compare
    • spectrochempy.plot_merit
    • spectrochempy.plot_baseline
    • spectrochempy.plot_parity
    • spectrochempy.transpose
    • spectrochempy.swapdims
    • spectrochempy.squeeze
    • spectrochempy.set_complex
    • spectrochempy.concatenate
    • spectrochempy.stack
    • spectrochempy.normalize
    • spectrochempy.center
    • spectrochempy.autoscale
    • spectrochempy.snv
    • spectrochempy.msc
    • spectrochempy.pareto_scale
    • spectrochempy.range_scale
    • spectrochempy.robust_scale
    • spectrochempy.log_transform
    • spectrochempy.CenterTransformer
    • spectrochempy.AutoscaleTransformer
    • spectrochempy.SNVTransformer
    • spectrochempy.NormalizeTransformer
    • spectrochempy.MSCTransformer
    • spectrochempy.ParetoScaleTransformer
    • spectrochempy.RangeScaleTransformer
    • spectrochempy.RobustScaleTransformer
    • spectrochempy.LogTransformer
    • spectrochempy.diag
    • spectrochempy.diagonal
    • spectrochempy.take
    • spectrochempy.sort
    • spectrochempy.argmin
    • spectrochempy.argmax
    • spectrochempy.coordmin
    • spectrochempy.coordmax
    • spectrochempy.amin
    • spectrochempy.amax
    • spectrochempy.min
    • spectrochempy.max
    • spectrochempy.ptp
    • spectrochempy.clip
    • spectrochempy.around
    • spectrochempy.round
    • spectrochempy.dot
    • spectrochempy.SVD
    • spectrochempy.LSTSQ
    • spectrochempy.NNLS
    • spectrochempy.all
    • spectrochempy.any
    • spectrochempy.sum
    • spectrochempy.cumsum
    • spectrochempy.trapezoid
    • spectrochempy.simpson
    • spectrochempy.conj
    • spectrochempy.conjugate
    • spectrochempy.abs
    • spectrochempy.absolute
    • spectrochempy.remove_masks
    • spectrochempy.Unit
    • spectrochempy.Quantity
    • spectrochempy.to
    • spectrochempy.to_base_units
    • spectrochempy.to_reduced_units
    • spectrochempy.ito
    • spectrochempy.ito_base_units
    • spectrochempy.ito_reduced_units
    • spectrochempy.is_units_compatible
    • spectrochempy.mc
    • spectrochempy.ps
    • spectrochempy.mean
    • spectrochempy.average
    • spectrochempy.std
    • spectrochempy.sum
    • spectrochempy.var
    • spectrochempy.Baseline
    • spectrochempy.autosub
    • spectrochempy.get_baseline
    • spectrochempy.basc
    • spectrochempy.detrend
    • spectrochempy.asls
    • spectrochempy.snip
    • spectrochempy.fft
    • spectrochempy.ifft
    • spectrochempy.ht
    • spectrochempy.fsh
    • spectrochempy.fsh2
    • spectrochempy.pk
    • spectrochempy.pk_exp
    • spectrochempy.dc
    • spectrochempy.zf
    • spectrochempy.zf_auto
    • spectrochempy.zf_double
    • spectrochempy.zf_size
    • spectrochempy.cs
    • spectrochempy.ls
    • spectrochempy.roll
    • spectrochempy.rs
    • spectrochempy.bartlett
    • spectrochempy.blackmanharris
    • spectrochempy.hamming
    • spectrochempy.general_hamming
    • spectrochempy.hann
    • spectrochempy.triang
    • spectrochempy.em
    • spectrochempy.gm
    • spectrochempy.sp
    • spectrochempy.sine
    • spectrochempy.qsin
    • spectrochempy.sinm
    • spectrochempy.Filter
    • spectrochempy.savgol
    • spectrochempy.smooth
    • spectrochempy.whittaker
    • spectrochempy.denoise
    • spectrochempy.despike
    • spectrochempy.align
    • spectrochempy.interpolate
    • spectrochempy.pipe
    • spectrochempy.LSTSQ
    • spectrochempy.NNLS
    • spectrochempy.Optimize
    • spectrochempy.PLSRegression
    • spectrochempy.EFA
    • spectrochempy.MCRALS
    • spectrochempy.analysis.constraints.Constraint
    • spectrochempy.analysis.constraints.Closure
    • spectrochempy.analysis.constraints.FixedValues
    • spectrochempy.analysis.constraints.Monotonic
    • spectrochempy.analysis.constraints.NonNegative
    • spectrochempy.analysis.constraints.ModelProfile
    • spectrochempy.analysis.constraints.ReferenceProfile
    • spectrochempy.analysis.constraints.Selectivity
    • spectrochempy.analysis.constraints.Unimodal
    • spectrochempy.analysis.constraints.ZeroRegion
    • spectrochempy.FastICA
    • spectrochempy.NMF
    • spectrochempy.PCA
    • spectrochempy.SVD
    • spectrochempy.SIMPLISMA
    • spectrochempy.PSD
    • spectrochempy.polynomial
    • spectrochempy.gaussian
    • spectrochempy.gaussianmodel
    • spectrochempy.lorentzian
    • spectrochempy.lorentzianmodel
    • spectrochempy.voigt
    • spectrochempy.voigtmodel
    • spectrochempy.asymmetricvoigt
    • spectrochempy.asymmetricvoigtmodel
    • spectrochempy.sigmoid
    • spectrochempy.sigmoidmodel
    • spectrochempy.polynomialbaseline
    • spectrochempy.find_peaks
    • spectrochempy.PeakFindingResult
    • spectrochempy.PeakTable
    • spectrochempy.ActionMassKinetics
    • spectrochempy.PFR
    • spectrochempy.Project
    • spectrochempy.set_loglevel
    • spectrochempy.get_loglevel
    • spectrochempy.debug_
    • spectrochempy.info_
    • spectrochempy.warning_
    • spectrochempy.error_
    • spectrochempy.show_versions
    • spectrochempy.ScpObjectList
    • spectrochempy.pathclean
  • Plugin public API reference
    • spectrochempy.nmr.read
    • spectrochempy.nmr.read_topspin
    • spectrochempy.nmr.read_agilent
    • spectrochempy.nmr.Experiment
    • spectrochempy.perkinelmer.read
    • spectrochempy.perkinelmer.read_perkinelmer
    • spectrochempy.carroucell.read_carroucell
    • spectrochempy.iris.IRIS
    • spectrochempy.tensor.CP
  • Glossary
  • Bibliography
  • Papers citing SpectroChemPy

🛠️ Contribute

  • Bug reports & feature request
  • Sharing examples & tutorials
  • Developer’s Guide
    • Contributing to SpectroChemPy
    • Contributing to the code
    • Contributing to specific parts of the code
      • Adding a Reader
    • Contributing to Documentation
    • Plotting Contributions
    • Plotting Architecture
    • Plugin developer guide
      • Plugin author guide
      • Plugin architecture
      • Plugin accessors
      • Numeric backends
      • Unit contexts
      • Packaging a Plugin
      • Testing a Plugin
      • Plugin API Policy
      • Official plugin architecture notes
      • Plugin architecture map

✨ Credits

  • Contributors
  • Third-party Licenses
  • Citing SpectroChemPy
  • SpectroChempy License
  • Other Licenses
  • See also
SpectroChemPy v0.11.1.dev74
  • Example’s gallery
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× ⚠️ You are reading the development version documentation.
Read here the documentation of the last stable release.

Example’s gallery

Many examples on the use of the API can be found in this gallery.

Notebook and standalone python scripts can be downloaded using the link at the bottom of each example.

Please note that the number of examples is currently quite limited. We are actively working to improve this. If you have examples to suggest from your own use of spectrochempy, don’t hesitate to suggest them in the discussions or by creating a pull-request.

Examples

  • Core functionalities
  • Analysis NDDataset
  • Processing NDDataset
  • Plugin-dependent functionality
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© Copyright 2014-2026 Laboratoire Catalyse et Spectrochimie (LCS) — CeCILL-B license. Last updated on Jul 26, 2026.