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SpectroChemPy version:
  • What’s new in revision 0.7.0
    • New features
    • Bug fixes
    • Dependency updates
    • Breaking changes
  • Release notes
    • Version 0.7
      • What’s new in revision 0.7.0
        • New features
        • Bug fixes
        • Dependency updates
        • Breaking changes
    • Version 0.6
      • What’s new in revision 0.6.10
        • New features
        • Bug fixes
        • Breaking changes
        • Deprecations
      • What’s new in revision 0.6.9
        • Bug fixes
      • What’s new in revision 0.6.8
        • New features
        • Bug fixes
        • Breaking changes
      • What’s new in revision 0.6.7
        • New features
        • Bug fixes
      • What’s new in revision 0.6.6
        • New features
        • Bug fixes
        • Deprecations
      • What’s new in revision 0.6.5
        • Bug fixes
      • What’s new in revision 0.6.4
        • New features
        • Bug fixes
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        • Deprecations
      • What’s new in revision 0.6.3
        • New features
      • What’s new in revision 0.6.2
        • New features
        • Bug fixes
        • Breaking changes
        • Deprecations
      • What’s new in revision 0.6.1
        • Breaking changes
        • Deprecations
    • Version 0.5
      • What’s new in revision 0.5.5
        • New features
        • Bug fixes
      • What’s new in revision 0.5.4
        • Bug fixes
      • What’s new in revision 0.5.3
        • New features
        • Bug fixes
      • What’s new in revision 0.5.2
        • New features
        • Bug fixes
      • What’s new in revision 0.5.1
        • New features
        • Bug fixes
      • What’s new in revision 0.5.0 [2023-01-11]
        • New features
        • Breaking changes
    • Version 0.4
      • What’s new in revision 0.4.10 [2023-01-07]
        • New features
        • Bug fixes
      • What’s new in revision 0.4.9 [2023-01-05]
        • New features
        • Bug fixes
      • What’s new in revision 0.4.7 [2022-05-16]
        • Bug fixes
      • What’s new in revision 0.4.6 [2022-05-16]
        • New features
        • Bug fixes
        • Deprecations
      • What’s new in revision 0.4.5 [2022-04-09]
        • New features
        • Bug fixes
      • What’s new in revision 0.4.4 [2022-03-22]
        • New features
      • What’s new in revision 0.4.3 [2022-03-20]
        • New features
      • What’s new in revision 0.4.2 [2022-03-16]
        • New features
        • Deprecations
        • Bug fixes
      • What’s new in revision 0.4.1 [2022-03-14]
        • Breaking changes
        • New features
        • Bug fixes
    • Version 0.3
      • What’s new in revision 0.3.3 [2022-03-9]
        • New features
        • Bug fixes
      • What’s new in revision 0.3.2 [2022-01-31]
        • New features
        • Bug fixes
      • What’s new in revision 0.3.1 [2022-01-21]
        • New features
      • What’s new in revision 0.3.0 [2022-01-20]
        • New features
        • Bug fixes
    • Version 0.2
      • What’s new in revision 0.2.23 [2022-01-16]
        • Bug fixes
      • What’s new in revision 0.2.22 [2022-01-10]
        • Bug fixes
      • What’s new in revision 0.2.21 [2022-01-09]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.18 [2022-01-05]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.17 [2021-11-29]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.16 [2021-11-11]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.15 [2021-03-29]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.14 [2021-02-25]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.13 [2021-02-23]
        • Bug fixes
      • What’s new in revision 0.2.12 [2021-02-23]
        • Bug fixes
      • What’s new in revision 0.2.11 [2021-02-17]
        • Bug fixes
      • What’s new in revision 0.2.10 [2021-02-14]
        • New features
        • Bug fixes
      • What’s new in revision 0.2.9 [2021-11-29]
        • Bug fixes
      • What’s new in revision 0.2.8
        • New features
        • Bug fixes
      • What’s new in revision 0.2.7
        • New features
        • Bug fixes
      • What’s new in revision 0.2.6
        • New features
        • Bug fixes
      • What’s new in revision 0.2.5
        • New features
        • Bug fixes
      • What’s new in revision 0.2.4
        • New features
        • Bug fixes
      • What’s new in revision 0.2.0
        • New features
        • Bug fixes
    • Version 0.1
      • Revisions 0.1.0 to 0.1.19

Getting Started

  • Why SpectroChemPy?
    • Designed for Open Science
    • Open Source and Free
    • Python-Powered Analysis
    • Why NOT SpectroChemPy ?
  • SpectroChemPy Overview
    • Getting Started
    • Working with NDDataset Objects
      • Exploring Your Data
      • Data Visualization
      • Data Selection and Manipulation
      • Mathematical Operations
    • Data Processing Techniques
      • 1. Spectral Smoothing
      • 2. Baseline Correction
    • Advanced Analysis as for instance IRIS Processing
  • Examples
    • Core functionalities
      • How to use NDDataset
      • Import / Export
      • Plotting datasets
      • Project Management
        • How to use NDDataset
          • NDDataset creation and plotting example
          • NDDataset coordinates example
          • Units manipulation examples
        • 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
        • 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
      • Cross-decomposition
      • Curvefitting
        • Decomposition
          • EFA example
          • EFA (Keller and Massart original example)
          • FastICA example
          • 2D-IRIS analysis example
          • 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
      • Baseline
      • Denoising
      • filtering
      • Processing NMR datasets
      • Processing Raman datasets
        • 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
        • Processing NMR datasets
          • Analysis CP NMR spectra
          • Processing NMR spectra (slicing, baseline correction, peak picking, peak fitting)
          • Processing Relaxation measurement
        • Processing Raman datasets
          • Processing RAMAN spectra
  • Installation
    • Prerequisites
    • Installing Python
      • Conda Package Managers (Recommended)
      • Installation Steps
      • Alternative Installation Methods
    • Installing SpectroChemPy
      • Create Environment
      • Install Package
    • Additional Resources
      • Installation Guide for Windows
        • Requirements
        • Environment Setup
        • Installing SpectroChemPy
        • Verifying Installation
        • Additional Tips
          • Creating a Permanent Environment Shortcut
        • Next Steps
      • Installation Guide for Mac OSX and Linux
        • Requirements
        • Environment Setup
        • Install SpectroChemPy
        • Verifying Installation
        • Next Steps
      • Install in Google Colaboratory (Colab)
        • Introduction
        • Quick Start
        • Installation
        • Working with Data
          • Directly loading Example Files
          • Using File Explorer
          • Using Google Drive
          • Using Git Repository
      • Optional Dependencies
        • Overview
        • Examples and Testing Data
        • Scientific Computing Extensions
          • Cantera
        • GUI Support
          • Qt Backend
        • Troubleshooting
      • Installation from Sources
        • Prerequisites
          • Git Installation
        • Getting the Source Code
        • Installation Methods
        • Verifying Installation
        • Updating SpectroChemPy
  • Getting Help
    • GitHub Issues
    • GitHub Discussions
    • Stack Overflow
    • Documentation
    • Contribute

User's Guide & Tutorials

  • Introduction
    • About this user’s guide
    • What to do if questions arise
    • How to get started
      • Writing and executing SpectroChemPy scripts
      • Loading the API
    • Where to go next?
  • API Configuration
    • General information
    • Loglevel
      • Error handling
  • Core objects
    • NDDataset
      • The NDDataset object
        • 1D-Dataset (unidimensional dataset)
          • nD-Dataset (multidimensional dataset)
        • About the dates and times
        • About the history attribute
        • Units
        • Coordinates
        • Labels
      • More insight on coordinates
        • Sharing coordinates between dimensions
        • Setting coordinates using set_coordset
          • Syntax 1
          • Syntax 2
        • Adding several coordinates to a single dimension
        • Summary of the coordinate setting syntax
      • Methods to create NDDataset
        • Create a dataset from a function
        • Using numpy-like constructors of NDDatasets
        • Copying existing NDDataset
        • Importing from external dataset
    • Project
      • Project management
        • Project creation
        • Remove an element from a project
        • Get project’s elements
        • Saving and loading projects
          • Saving
          • Loading
    • Script
  • Import & Export
    • Import Data in SpectroChemPy
      • Dialog boxes
      • Import with explicit directory or file pathnames
        • A good practice: use relative paths
        • Good practice: use os or pathlib modules
      • Another default search directory: datadir
    • Import IR Data
      • Supported file formats
      • Import of OMNIC files
        • a) import spg file
          • Acquisition dates and y axis
          • The order of spectra
        • b) Import of .spa files
      • Import of Bruker OPUS files
      • Import/Export of JCAMP-DX files
  • Processing
    • Slicing NDDatasets
      • What is the slicing ?
      • Slicing of NDDatasets
        • Slicing with indexes
        • Slicing with coordinates
    • Basic transformations
      • Masking data
      • Transposition
      • Changing units
    • Mathematical operations
      • Ufuncs (Universal Numpy’s functions)
      • List of UFuncs working on NDDataset:
        • Functions affecting magnitudes of the number but keeping units
        • Functions affecting magnitudes of the number but also units
        • Functions that require no units or dimensionless units for inputs. Returns dimensionless objects.
        • Functions that return numpy arrays (Work only for NDDataset)
        • Trigonometric functions. Require unitless data or radian units.
        • Hyperbolic functions
        • Unit conversions
        • Binary Ufuncs
      • Usage
        • Unary functions
          • Functions affecting magnitudes of the number but keeping units
          • Functions affecting magnitudes of the number but also units
          • Functions that require no units or dimensionless units for inputs. Returns dimensionless objects.
          • Functions that return numpy arrays (Work only for NDDataset)
          • Trigonometric functions. Require dimensionless/unitless dataset or radians.
          • Angle units conversion
          • Hyperbolic functions
        • Binary functions
          • Arithmetic
      • Complex or hypercomplex NDDatasets
    • Filtering, Smoothing and Denoising
      • The Filter processor
        • Moving average
        • Convolution with window filters
        • Savitzky-Golay filter
        • Whittaker-Eilers filter
      • Filtering using API or NDDataset methods.
        • The smooth method
          • Window size influence
        • Convolution with windows
        • Savitzky-Golay filter:savgol
        • Whittaker-eilers filter : whittaker
    • Baseline corrections
      • The Baseline processor
        • How it works?
        • Example
        • Overview of the other model
          • Polynomial
        • Multivariate approach
      • Baseline correction using NDDataset or API methods
        • Detrending
          • Constant trend
          • Linear trend
          • Polynomial trend
          • Detrend independently on several data segment
        • basc
        • Rubberband
        • Code snippet for ‘advanced’ baseline correction
    • Denoising
      • Denoising 2D spectra
      • Removing cosmic rays spike from Raman spectra
        • Median filter
        • despike method
    • Apodization
      • Introduction
        • Plot of the Real and Imaginary original data
        • Exponential multiplication
          • Shifted apodization
        • Other apodization functions
          • Gaussian-Lorentzian apodization
          • Shifted Gaussian-Lorentzian apodization
          • Apodization using sine window multiplication
    • Time domain baseline correction (NMR)
    • One-dimensional (1D) Fourier transformation
      • FFT of 1D NMR spectra
      • Preprocessing
        • Line broadening
        • Zero-filling
        • Time domain baseline correction
        • Magnitude calculation
        • Power spectrum
    • Real Fourier transform
    • FTIR interferogram processing
      • Comparison with the OMNIC processing.
    • Alignment of datasets
      • Example
      • Methods for alignments
        • inner method
        • first method
        • last method
      • Alignment along several dimensions
  • Analysis
    • Peak Maxima Finding
      • Loading an experimental dataset
      • Find maxima by manual inspection of the plot
      • Find maxima with an automated method: find_peaks()
        • Default behaviour
        • Options of find_peaks()
        • More on peak properties
          • Prominence
          • Width
        • A code snippet to display properties
    • Peak Integration
    • Fitting
      • Solving a linear equation using the least square method (LSTSQ)
      • Least square with non-negativity constraint (NNLS)
      • NDDataset modelling using non-linear optimisation method
        • Baseline correction
        • Peak finding
        • Fitting script
          • Syntax for parameters definition
    • Principal Component Analysis
      • Introduction
      • Loading of the dataset
      • Running a PCA
    • Partial Least Squares Regression (PLSRegression)
      • Introduction
      • Loading of the dataset
      • Running PLSRegression
    • MCR ALS
      • Introduction
      • The (minimal) dataset
      • Initial guess and MCR ALS optimization
        • Case of initial spectral profiles
          • ALS Optimization
          • More information about the MCRALS estimator
          • Solutions
          • A basic illustration of the rotational ambiguity
        • Guessing the concentration profile with PCA + EFA
          • Use of PCA to assess the number of pure species
          • Determination of initial concentrations using EFA
      • Augmented datasets
  • Plotting
    • Load the API
    • Loading the data
    • Preparing the data
    • Selecting the output window
    • Default plotting
    • Changing the aspect of the plot
      • Change the NDDataset.preferences
    • Adding titles and annotations
    • Changing the plot style using matplotlib style sheets
    • Create your own style
    • Changing the type of plot
    • Plotting 1D datasets
    • Plotting several dataset on the same figure
    • Overview of the main configuration parameters

Reference

  • Public API reference
    • Loading the API
    • The NDDataset Object
      • spectrochempy.NDDataset
        • NDDataset
          • NDDataset.II
          • NDDataset.IR
          • NDDataset.RI
          • NDDataset.RR
          • NDDataset.T
          • NDDataset.acquisition_date
          • NDDataset.author
          • NDDataset.ax
          • NDDataset.axT
          • NDDataset.axec
          • NDDataset.axecT
          • NDDataset.axex
          • NDDataset.axey
          • NDDataset.comment
          • NDDataset.coordnames
          • NDDataset.coordset
          • NDDataset.coordtitles
          • NDDataset.coordunits
          • NDDataset.created
          • NDDataset.data
          • NDDataset.description
          • NDDataset.dimensionless
          • NDDataset.dims
          • NDDataset.directory
          • NDDataset.divider
          • NDDataset.dtype
          • NDDataset.fig
          • NDDataset.fignum
          • NDDataset.filename
          • NDDataset.filetype
          • NDDataset.has_complex_dims
          • NDDataset.has_data
          • NDDataset.has_defined_name
          • NDDataset.has_units
          • NDDataset.history
          • NDDataset.id
          • NDDataset.imag
          • NDDataset.is_1d
          • NDDataset.is_complex
          • NDDataset.is_empty
          • NDDataset.is_float
          • NDDataset.is_integer
          • NDDataset.is_interleaved
          • NDDataset.is_labeled
          • NDDataset.is_masked
          • NDDataset.is_quaternion
          • NDDataset.labels
          • NDDataset.limits
          • NDDataset.local_timezone
          • NDDataset.m
          • NDDataset.magnitude
          • NDDataset.mask
          • NDDataset.masked_data
          • NDDataset.meta
          • NDDataset.modeldata
          • NDDataset.modified
          • NDDataset.name
          • NDDataset.ndaxes
          • NDDataset.ndim
          • NDDataset.origin
          • NDDataset.parent
          • NDDataset.preferences
          • NDDataset.real
          • NDDataset.roi
          • NDDataset.shape
          • NDDataset.size
          • NDDataset.suffix
          • NDDataset.timezone
          • NDDataset.title
          • NDDataset.umasked_data
          • NDDataset.unitless
          • NDDataset.units
          • NDDataset.value
          • NDDataset.values
          • NDDataset.abs
          • NDDataset.absolute
          • NDDataset.add_coordset
          • NDDataset.align
          • NDDataset.all
          • NDDataset.amax
          • NDDataset.amin
          • NDDataset.any
          • NDDataset.arange
          • NDDataset.argmax
          • NDDataset.argmin
          • NDDataset.around
          • NDDataset.asfortranarray
          • NDDataset.asls
          • NDDataset.astype
          • NDDataset.atleast_2d
          • NDDataset.autosub
          • NDDataset.average
          • NDDataset.bartlett
          • NDDataset.basc
          • NDDataset.blackmanharris
          • NDDataset.clip
          • NDDataset.close_figure
          • NDDataset.component
          • NDDataset.concatenate
          • NDDataset.conj
          • NDDataset.conjugate
          • NDDataset.coord
          • NDDataset.coordmax
          • NDDataset.coordmin
          • NDDataset.copy
          • NDDataset.cs
          • NDDataset.cumsum
          • NDDataset.dc
          • NDDataset.delete_coordset
          • NDDataset.denoise
          • NDDataset.despike
          • NDDataset.detrend
          • NDDataset.diag
          • NDDataset.diagonal
          • NDDataset.dot
          • NDDataset.download_nist_ir
          • NDDataset.dump
          • NDDataset.em
          • NDDataset.empty
          • NDDataset.empty_like
          • NDDataset.eye
          • NDDataset.fft
          • NDDataset.find_peaks
          • NDDataset.fromfunction
          • NDDataset.fromiter
          • NDDataset.fsh
          • NDDataset.fsh2
          • NDDataset.full
          • NDDataset.full_like
          • NDDataset.general_hamming
          • NDDataset.geomspace
          • NDDataset.get_axis
          • NDDataset.get_baseline
          • NDDataset.get_labels
          • NDDataset.gm
          • NDDataset.hamming
          • NDDataset.hann
          • NDDataset.ht
          • NDDataset.identity
          • NDDataset.ifft
          • NDDataset.is_units_compatible
          • NDDataset.ito
          • NDDataset.ito_base_units
          • NDDataset.ito_reduced_units
          • NDDataset.linspace
          • NDDataset.load
          • NDDataset.load_iris
          • NDDataset.loads
          • NDDataset.logspace
          • NDDataset.ls
          • NDDataset.max
          • NDDataset.mc
          • NDDataset.mean
          • NDDataset.min
          • NDDataset.ones
          • NDDataset.ones_like
          • NDDataset.pipe
          • NDDataset.pk
          • NDDataset.pk_exp
          • NDDataset.plot
          • NDDataset.plot_1D
          • NDDataset.plot_2D
          • NDDataset.plot_3D
          • NDDataset.plot_bar
          • NDDataset.plot_image
          • NDDataset.plot_map
          • NDDataset.plot_multiple
          • NDDataset.plot_pen
          • NDDataset.plot_scatter
          • NDDataset.plot_scatter_pen
          • NDDataset.plot_stack
          • NDDataset.plot_surface
          • NDDataset.plot_waterfall
          • NDDataset.ps
          • NDDataset.ptp
          • NDDataset.qsin
          • NDDataset.random
          • NDDataset.read
          • NDDataset.read_carroucell
          • NDDataset.read_csv
          • NDDataset.read_ddr
          • NDDataset.read_dir
          • NDDataset.read_hdr
          • NDDataset.read_jcamp
          • NDDataset.read_labspec
          • NDDataset.read_mat
          • NDDataset.read_matlab
          • NDDataset.read_omnic
          • NDDataset.read_opus
          • NDDataset.read_quadera
          • NDDataset.read_sdr
          • NDDataset.read_soc
          • NDDataset.read_spa
          • NDDataset.read_spc
          • NDDataset.read_spg
          • NDDataset.read_srs
          • NDDataset.read_topspin
          • NDDataset.read_wdf
          • NDDataset.read_wire
          • NDDataset.read_zip
          • NDDataset.remove_masks
          • NDDataset.roll
          • NDDataset.round
          • NDDataset.round_
          • NDDataset.rs
          • NDDataset.rubberband
          • NDDataset.save
          • NDDataset.save_as
          • NDDataset.savgol
          • NDDataset.savgol_filter
          • NDDataset.set_complex
          • NDDataset.set_coordset
          • NDDataset.set_coordtitles
          • NDDataset.set_coordunits
          • NDDataset.set_hypercomplex
          • NDDataset.set_quaternion
          • NDDataset.simps
          • NDDataset.simpson
          • NDDataset.sine
          • NDDataset.sinm
          • NDDataset.smooth
          • NDDataset.snip
          • NDDataset.sort
          • NDDataset.sp
          • NDDataset.squeeze
          • NDDataset.stack
          • NDDataset.std
          • NDDataset.sum
          • NDDataset.swapaxes
          • NDDataset.swapdims
          • NDDataset.take
          • NDDataset.to
          • NDDataset.to_array
          • NDDataset.to_base_units
          • NDDataset.to_reduced_units
          • NDDataset.to_xarray
          • NDDataset.transpose
          • NDDataset.trapezoid
          • NDDataset.trapz
          • NDDataset.triang
          • NDDataset.var
          • NDDataset.whittaker
          • NDDataset.write
          • NDDataset.write_csv
          • NDDataset.write_excel
          • NDDataset.write_jcamp
          • NDDataset.write_mat
          • NDDataset.write_matlab
          • NDDataset.write_xls
          • NDDataset.zeros
          • NDDataset.zeros_like
          • NDDataset.zf
          • NDDataset.zf_auto
          • NDDataset.zf_double
          • NDDataset.zf_size
      • Coordinates-related objects
        • spectrochempy.Coord
          • Coord
        • spectrochempy.CoordSet
          • CoordSet
    • Creating NDDataset
      • Basic creation methods
        • spectrochempy.empty
          • empty
        • spectrochempy.zeros
          • zeros
        • spectrochempy.ones
          • ones
        • spectrochempy.full
          • full
        • spectrochempy.empty_like
          • empty_like
        • spectrochempy.zeros_like
          • zeros_like
        • spectrochempy.ones_like
          • ones_like
        • spectrochempy.full_like
          • full_like
        • spectrochempy.eye
          • eye
        • spectrochempy.identity
          • identity
        • spectrochempy.random
          • random
        • spectrochempy.diag
          • diag
      • Creation from existing data
        • spectrochempy.copy
          • copy
        • spectrochempy.fromfunction
          • fromfunction
        • spectrochempy.fromiter
          • fromiter
      • Creation from numerical ranges
        • spectrochempy.arange
          • arange
        • spectrochempy.linspace
          • linspace
        • spectrochempy.logspace
          • logspace
        • spectrochempy.geomspace
          • geomspace
      • Select data in a NDDataset
        • spectrochempy.take
          • take
    • Import/export
      • Import a NDataset from external source
        • spectrochempy.load
          • load
        • spectrochempy.read
          • read
          • Examples using spectrochempy.read
        • spectrochempy.read_carroucell
          • read_carroucell
        • spectrochempy.read_csv
          • read_csv
        • spectrochempy.read_ddr
          • read_ddr
        • spectrochempy.read_dir
          • read_dir
        • spectrochempy.read_hdr
          • read_hdr
        • spectrochempy.read_jcamp
          • read_jcamp
        • spectrochempy.read_labspec
          • read_labspec
          • Examples using spectrochempy.read_labspec
        • spectrochempy.read_wire
          • read_wire
          • Examples using spectrochempy.read_wire
        • spectrochempy.read_wdf
          • read_wdf
          • Examples using spectrochempy.read_wdf
        • spectrochempy.read_mat
          • read_mat
        • spectrochempy.read_matlab
          • read_matlab
          • Examples using spectrochempy.read_matlab
        • spectrochempy.read_omnic
          • read_omnic
          • Examples using spectrochempy.read_omnic
        • spectrochempy.read_opus
          • read_opus
          • Examples using spectrochempy.read_opus
        • spectrochempy.read_quadera
          • read_quadera
        • spectrochempy.read_sdr
          • read_sdr
        • spectrochempy.read_soc
          • read_soc
        • spectrochempy.read_spa
          • read_spa
        • spectrochempy.read_spc
          • read_spc
        • spectrochempy.read_spg
          • read_spg
        • spectrochempy.read_srs
          • read_srs
        • spectrochempy.read_topspin
          • read_topspin
          • Examples using spectrochempy.read_topspin
        • spectrochempy.read_zip
          • read_zip
        • spectrochempy.read_carroucell
          • read_carroucell
        • spectrochempy.load_iris
          • load_iris
          • Examples using spectrochempy.load_iris
        • spectrochempy.download_nist_ir
          • download_nist_ir
      • Export a NDDataset
        • spectrochempy.NDDataset.save
        • spectrochempy.NDDataset.save_as
        • spectrochempy.write
          • write
        • spectrochempy.write_csv
          • write_csv
        • spectrochempy.write_excel
          • write_excel
        • spectrochempy.write_jcamp
          • write_jcamp
        • spectrochempy.write_mat
          • write_mat
        • spectrochempy.write_matlab
          • write_matlab
        • spectrochempy.write_xls
          • write_xls
        • spectrochempy.to_array
          • to_array
        • spectrochempy.to_xarray
          • to_xarray
    • Plotting
      • spectrochempy.plot
        • plot
        • Examples using spectrochempy.plot
      • spectrochempy.plot_1D
        • plot_1D
      • spectrochempy.plot_pen
        • plot_pen
      • spectrochempy.plot_scatter
        • plot_scatter
      • spectrochempy.plot_scatter_pen
        • plot_scatter_pen
      • spectrochempy.plot_with_transposed
        • plot_with_transposed
      • spectrochempy.plot_bar
        • plot_bar
      • spectrochempy.plot_2D
        • plot_2D
      • spectrochempy.plot_map
        • plot_map
      • spectrochempy.plot_stack
        • plot_stack
        • Examples using spectrochempy.plot_stack
      • spectrochempy.plot_image
        • plot_image
      • spectrochempy.plot_3D
        • plot_3D
      • spectrochempy.plot_surface
        • plot_surface
      • spectrochempy.plot_waterfall
        • plot_waterfall
      • spectrochempy.plot_multiple
        • plot_multiple
        • Examples using spectrochempy.plot_multiple
      • spectrochempy.multiplot
        • multiplot
      • spectrochempy.multiplot_image
        • multiplot_image
      • spectrochempy.multiplot_lines
        • multiplot_lines
      • spectrochempy.multiplot_map
        • multiplot_map
      • spectrochempy.multiplot_scatter
        • multiplot_scatter
      • spectrochempy.multiplot_stack
        • multiplot_stack
      • spectrochempy.multiplot_with_transposed
        • multiplot_with_transposed
      • spectrochempy.show
        • show
    • Processing
      • Transpose-like operations
        • spectrochempy.transpose
          • transpose
        • spectrochempy.swapdims
          • swapdims
      • Changing number of dimensions
        • spectrochempy.squeeze
          • squeeze
      • Changing type
        • spectrochempy.set_complex
          • set_complex
        • spectrochempy.set_hypercomplex
          • set_hypercomplex
        • spectrochempy.set_quaternion
          • set_quaternion
      • Joining or splitting datasets
        • spectrochempy.concatenate
          • concatenate
          • Examples using spectrochempy.concatenate
        • spectrochempy.stack
          • stack
      • Indexing
        • spectrochempy.diag
          • diag
        • spectrochempy.diagonal
          • diagonal
        • spectrochempy.take
          • take
      • Sorting
        • spectrochempy.sort
          • sort
      • Minimum and maximum
        • spectrochempy.argmin
          • argmin
        • spectrochempy.argmax
          • argmax
        • spectrochempy.coordmin
          • coordmin
        • spectrochempy.coordmax
          • coordmax
        • spectrochempy.amin
          • amin
        • spectrochempy.amax
          • amax
        • spectrochempy.min
          • min
        • spectrochempy.max
          • max
        • spectrochempy.ptp
          • ptp
      • Clipping and rounding
        • spectrochempy.clip
          • clip
        • spectrochempy.around
          • around
        • spectrochempy.round
          • round
      • Algebra
        • spectrochempy.dot
          • dot
          • Examples using spectrochempy.dot
        • spectrochempy.SVD
          • SVD
        • spectrochempy.LSTSQ
          • LSTSQ
        • spectrochempy.NNLS
          • NNLS
      • Logic functions
        • spectrochempy.all
          • all
        • spectrochempy.any
          • any
      • Sums, integal, difference
        • spectrochempy.sum
          • sum
        • spectrochempy.cumsum
          • cumsum
        • spectrochempy.trapezoid
          • trapezoid
        • spectrochempy.simpson
          • simpson
      • Complex
        • spectrochempy.real
          • real
        • spectrochempy.imag
          • imag
        • spectrochempy.RR
          • RR
        • spectrochempy.RI
          • RI
        • spectrochempy.IR
          • IR
        • spectrochempy.II
          • II
        • spectrochempy.component
          • component
        • spectrochempy.conj
          • conj
        • spectrochempy.conjugate
          • conjugate
        • spectrochempy.abs
          • abs
        • spectrochempy.absolute
          • absolute
      • Masks
        • spectrochempy.remove_masks
          • remove_masks
      • Units manipulation
        • spectrochempy.Unit
          • Unit
        • spectrochempy.Quantity
          • Quantity
        • spectrochempy.to
          • to
        • spectrochempy.to_base_units
          • to_base_units
        • spectrochempy.to_reduced_units
          • to_reduced_units
        • spectrochempy.ito
          • ito
        • spectrochempy.ito_base_units
          • ito_base_units
        • spectrochempy.ito_reduced_units
          • ito_reduced_units
        • spectrochempy.is_units_compatible
          • is_units_compatible
        • spectrochempy.set_nmr_context
          • set_nmr_context
      • Mathematical operations
        • spectrochempy.mc
          • mc
        • spectrochempy.ps
          • ps
      • Statistical operations
        • spectrochempy.mean
          • mean
        • spectrochempy.average
          • average
        • spectrochempy.std
          • std
        • spectrochempy.sum
          • sum
        • spectrochempy.var
          • var
      • Baseline correction
        • spectrochempy.Baseline
          • Baseline
        • spectrochempy.BaselineCorrector
          • BaselineCorrector
        • spectrochempy.autosub
          • autosub
        • spectrochempy.get_baseline
          • get_baseline
        • spectrochempy.basc
          • basc
        • spectrochempy.detrend
          • detrend
          • Examples using spectrochempy.detrend
        • spectrochempy.asls
          • asls
        • spectrochempy.snip
          • snip
          • Examples using spectrochempy.snip
      • Fourier transform
        • spectrochempy.fft
          • fft
          • Examples using spectrochempy.fft
        • spectrochempy.ifft
          • ifft
        • spectrochempy.ht
          • ht
        • spectrochempy.fsh
          • fsh
        • spectrochempy.fsh2
          • fsh2
      • Phasing
        • spectrochempy.pk
          • pk
          • Examples using spectrochempy.pk
        • spectrochempy.pk_exp
          • pk_exp
      • Time-domain processing
        • Offset correction
          • spectrochempy.dc
        • Zero-filling
          • spectrochempy.zf
          • spectrochempy.zf_auto
          • spectrochempy.zf_double
          • spectrochempy.zf_size
        • Rolling
          • spectrochempy.cs
          • spectrochempy.ls
          • spectrochempy.roll
          • spectrochempy.rs
        • Apodization
          • 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
      • Smoothing, filtering, denoising
        • spectrochempy.Filter
          • Filter
        • spectrochempy.savgol
          • savgol
        • spectrochempy.smooth
          • smooth
        • spectrochempy.whittaker
          • whittaker
        • spectrochempy.denoise
          • denoise
          • Examples using spectrochempy.denoise
        • spectrochempy.despike
          • despike
          • Examples using spectrochempy.despike
      • Alignment, interpolation
        • spectrochempy.align
          • align
        • spectrochempy.interpolate
          • interpolate
      • Miscellaneous
        • spectrochempy.pipe
          • pipe
    • Analysis
      • Linear regression
        • spectrochempy.LSTSQ
          • LSTSQ
        • spectrochempy.NNLS
          • NNLS
      • Non-linear optimization and curve fit
        • spectrochempy.Optimize
          • Optimize
      • Partial Least Square regression
        • spectrochempy.PLSRegression
          • PLSRegression
      • Evolving factor analysis
        • spectrochempy.EFA
          • EFA
      • Integral inversion solver for spectroscopic data
        • spectrochempy.IRIS
          • IRIS
        • spectrochempy.IrisKernel
          • IrisKernel
      • Multivariate Curve Resolution - Alternating Least Squares
        • spectrochempy.MCRALS
          • MCRALS
      • Independant Component Analysis
        • spectrochempy.FastICA
          • FastICA
      • Non-Negative Matrix Factorization
        • spectrochempy.NMF
          • NMF
      • Singular value decomposition and Principal component analysis
        • spectrochempy.PCA
          • PCA
        • spectrochempy.SVD
          • SVD
      • SIMPLe to use Interactive Self-modeling Mixture Analysis
        • spectrochempy.SIMPLISMA
          • SIMPLISMA
      • Utilities
        • Lineshape models
          • spectrochempy.gaussianmodel
          • spectrochempy.lorentzianmodel
          • spectrochempy.voigtmodel
          • spectrochempy.asymmetricvoigtmodel
          • spectrochempy.sigmoidmodel
          • spectrochempy.polynomialbaseline
        • Find peaks
          • spectrochempy.find_peaks
        • Kinetic
          • spectrochempy.ActionMassKinetics
          • spectrochempy.PFR
    • Project management
      • spectrochempy.Project
        • Project
          • Project.allitems
          • Project.allnames
          • Project.datasets
          • Project.datasets_names
          • Project.filename
          • Project.filetype
          • Project.id
          • Project.meta
          • Project.name
          • Project.parent
          • Project.projects
          • Project.projects_names
          • Project.scripts
          • Project.scripts_names
          • Project.suffix
          • Project.add_dataset
          • Project.add_datasets
          • Project.add_project
          • Project.add_projects
          • Project.add_script
          • Project.add_scripts
          • Project.copy
          • Project.dump
          • Project.load
          • Project.loads
          • Project.remove_all_dataset
          • Project.remove_all_project
          • Project.remove_dataset
          • Project.remove_project
          • Project.save
          • Project.save_as
    • Scripting
      • spectrochempy.Script
        • Script
      • spectrochempy.run_script
        • run_script
        • Examples using spectrochempy.run_script
      • spectrochempy.run_all_scripts
        • run_all_scripts
    • Utilities
      • Logging
        • spectrochempy.set_loglevel
          • set_loglevel
          • Examples using spectrochempy.set_loglevel
        • spectrochempy.get_loglevel
          • get_loglevel
        • spectrochempy.debug_
          • debug_
        • spectrochempy.info_
          • info_
          • Examples using spectrochempy.info_
        • spectrochempy.warning_
          • warning_
        • spectrochempy.error_
          • error_
          • Examples using spectrochempy.error_
      • Misc
        • spectrochempy.show_versions
          • show_versions
      • File
        • spectrochempy.FileSelector
          • FileSelector
        • spectrochempy.pathclean
          • pathclean
  • Glossary
  • Bibliography
  • Papers citing SpectroChemPy
    • 2025
    • 2024
    • 2023
    • 2022
    • 2021

Contribute

  • Bug reports & feature request
  • Sharing examples & tutorials
  • Developer’s Guide
    • Contributing to SpectroChemPy
      • General Principles
      • Getting Started with Development
        • Version Control Setup
        • Setting Up Your Development Environment
        • Making Changes
        • Maintaining Your PR
        • Tips for Success
    • Contributing to the code
      • Code standards
      • Pre-commit
      • Optional dependencies
        • Python (PEP8 / ruff)
        • Backwards compatibility
      • Testing with continuous integration
      • Test-driven development/code writing
        • Writing tests
        • Using pytest
      • Running the test suite
      • Documenting change log
    • Contributing to specific parts of the code
      • Adding a Reader
        • Step 1: Add Tests and Sample Files
        • Step 2: Register the File Format
        • Step 3: Create the Reader Module
        • Step 4: Data Format Guidelines
        • Step 5: Documentation
    • Contributing to Documentation
      • Documentation Structure
      • Documentation Sources
        • API Documentation
        • Guides & Tutorials
      • Building Documentation
        • Quick Start
        • Build Options
      • Writing Tips

Credits

  • Acknowledgments
  • Third-party Licenses
  • Citing SpectroChemPy
  • SpectroChempy License
  • Other Licenses
  • See also
SpectroChemPy v0.7.0
  • Example’s gallery
  • View page source
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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
    • How to use NDDataset
    • Import / Export
    • Plotting datasets
    • Project Management
  • Analysis NDDataset
    • Decomposition
    • Cross-decomposition
    • Curvefitting
  • Processing NDDataset
    • Apodization
    • Baseline
    • Denoising
    • filtering
    • Processing NMR datasets
    • Processing Raman datasets
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© Copyright 2014-2025 - A.Travert & C.Fernandez @ LCS. Last updated on Feb 18, 2025.