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  • What’s New in Revision 0.9.1.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
        • NDDataset creation and plotting example
      • Import / Export
        • Reading datasets
        • Loading an IR (omnic SPG) experimental file
        • Loading Bruker OPUS files
        • Loading of experimental 1D 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
        • Introduction to the plotting librairie
      • 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)
        • PCA analysis example
        • SIMPLISMA example
      • Cross-decomposition
        • PLS regression example
      • Curvefitting
        • Fitting 1D dataset
        • Solve a linear equation using LSTSQ
    • 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
      • NMR processing (plugin-based)
        • Analysis CP NMR spectra
        • Processing NMR spectra (slicing, baseline correction, peak picking, peak fitting)
        • Processing Relaxation measurement
        • NMR: reading TopSpin files (plugin)
      • Processing Raman datasets
        • Processing RAMAN spectra
    • Plugin-dependent functionality
      • IRIS plugin
        • IRIS: 2D-IRIS analysis (plugin)
      • NMR plugin
        • Loading of experimental 1D NMR data
        • Exponential window multiplication
        • Sine bell and squared Sine bell window multiplication
        • Analysis CP NMR spectra
        • Processing NMR spectra (slicing, baseline correction, peak picking, peak fitting)
        • Processing Relaxation measurement
        • NMR: reading TopSpin files (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
    • 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 Integration
    • Fitting
    • Principal Component Analysis
    • Partial Least Squares Regression (PLSRegression)
    • MCR ALS
  • Plugins
    • Official plugins
    • NMR plugin
    • Hypercomplex (quaternion) plugin
    • IRIS 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.diag
    • spectrochempy.fromfunction
    • spectrochempy.fromiter
    • spectrochempy.arange
    • spectrochempy.linspace
    • spectrochempy.logspace
    • spectrochempy.geomspace
    • spectrochempy.take
    • spectrochempy.load
    • spectrochempy.read
    • spectrochempy.read_topspin
    • spectrochempy.read_csv
    • spectrochempy.read_ddr
    • spectrochempy.read_dir
    • spectrochempy.read_hdr
    • spectrochempy.read_jcamp
    • spectrochempy.read_labspec
    • spectrochempy.read_wire
    • spectrochempy.read_wdf
    • spectrochempy.read_mat
    • spectrochempy.read_matlab
    • spectrochempy.read_omnic
    • spectrochempy.read_opus
    • spectrochempy.read_quadera
    • spectrochempy.read_sdr
    • spectrochempy.read_soc
    • spectrochempy.read_spa
    • spectrochempy.read_spc
    • spectrochempy.read_spg
    • spectrochempy.read_srs
    • spectrochempy.load_iris
    • spectrochempy.download_nist_ir
    • spectrochempy.NDDataset.save
    • spectrochempy.NDDataset.save_as
    • spectrochempy.write
    • spectrochempy.write_csv
    • spectrochempy.write_excel
    • spectrochempy.write_jcamp
    • spectrochempy.write_mat
    • spectrochempy.write_matlab
    • spectrochempy.write_xls
    • spectrochempy.to_array
    • 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_image
    • spectrochempy.multiplot_lines
    • spectrochempy.multiplot_map
    • spectrochempy.multiplot_scatter
    • spectrochempy.multiplot_stack
    • spectrochempy.multiplot_with_transposed
    • spectrochempy.show
    • spectrochempy.transpose
    • spectrochempy.swapdims
    • spectrochempy.squeeze
    • spectrochempy.set_complex
    • spectrochempy.concatenate
    • spectrochempy.stack
    • 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.FastICA
    • spectrochempy.NMF
    • spectrochempy.PCA
    • spectrochempy.SVD
    • spectrochempy.SIMPLISMA
    • spectrochempy.CP
    • spectrochempy.PSD
    • spectrochempy.gaussianmodel
    • spectrochempy.lorentzianmodel
    • spectrochempy.voigtmodel
    • spectrochempy.asymmetricvoigtmodel
    • spectrochempy.sigmoidmodel
    • spectrochempy.polynomialbaseline
    • spectrochempy.find_peaks
    • spectrochempy.ActionMassKinetics
    • spectrochempy.PFR
    • spectrochempy.Project
    • spectrochempy.Script
    • spectrochempy.run_script
    • spectrochempy.run_all_scripts
    • spectrochempy.set_loglevel
    • spectrochempy.get_loglevel
    • spectrochempy.debug_
    • spectrochempy.info_
    • spectrochempy.warning_
    • spectrochempy.error_
    • spectrochempy.show_versions
    • spectrochempy.pathclean
  • 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 Architecture and Lazy Matplotlib Integration
    • Plugin developer
      • Plugin author guide
      • Writing a Plugin
      • 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 v0.9.0
  • Adding your examples to the gallery
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Adding your examples to the gallery

If you have any nice examples to add to the SpectroChemPy gallery, they are more than welcome. They will allow other users to see the API in operation.

There are two ways to do this:

  • Use the discussion forums and attach your files, which we will take into account after revisions, mentioning of course the origin and the possible copyright.

  • Create a pull request: For this operation, if you are a newcomer with the git version system, please refer to the Developer’s Guide section .

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