IMPORTANT
all downloadable material listed on these pages – appended by specifics mentioned under the individual headers/chapters – is available for public use. Please note that while great care has been taken, the software, code and data are provided “as is” and that Q&T, LIFE, KU does not accept any responsibility or liability.
The following software are …..
| Name | Description | Download |
|---|---|---|
| Complex PARAFAC | Fit complex-valued PARAFAC (CPD) models | Download |
| Multilinear models | A unifying framework for modelling non-negative bi-linear, tri-linear and “in-between” data in chemometrics | Get code |
| Prioritizer | Tool for matching flavor profiles to match a target profile | Get the function |
| Fusing many calibration models into fewer | Clustering tool for calibration models | Get the functions and data |
| Reconvolution Toolbox for TRES Data | Reconvolution methods and simulated data scripts for "Multiway Decomposition Followed by Reconvolution of Fluorescence Time Decay Data" - https://doi.org/10.1021/acs.analchem.3c00634 | Get the code |
| SIT | Shift-invariant trilinear tensor model - a faster alternative to PARAFAC2 (sometimes) | Get the data |
| Simulated GC-MS | GC-MS datasets are simulated over short retention-time intervals | Get the data |
| AHIMBU | Automatic hierarchical classification model builder (AHIMBU). An automated tool for complex classification. Check the paper heremodels. | Check the paper - check the code (requires PLS_Toolbox) |
| PARAFAC for complex-valued problems | Useful e.g. for problems in tele communication | |
| Rayleigh scatter correcting PARAFAC of EEM data | From "First order Rayleigh scatter as a separate component in the decomposition of fluorescence landscapes", Rinnan, Booksh, Bro Analytica Chimica Acta, Volume 537, Issues 1-2, 29 April 2005, Pages 349-358 | |
| Chromatric Spatial Variance Toolbox | Matlab toolbox for RGB image analysis | |
| HYPERTOOLS | Tools for hyperspectral analysis | |
| Multiblock Toolbox | M-files for various PCA- and PLS-like multiblock algorithms in MATLAB | Get the code |
| PARADISe | Resolving untargeted GC-MS data | Get the code |
| Routine for calculating normalized 2D radial pair distributions | Calculations used in paper "The mean hydration of carbohydrates as studied by normalized 2-D radial pair distributions" in Journal of Molecular Graphics and Modeling | Get the code |
| Uni-modality (and monotonic) constrained least squares regression | M-files for unimodality constrained least squares regression. | Get the code |
| Non-negativity constrained least squares regression | M-files for non-negativity constrained least squares regression. | Get the code |
| The Missing Toolbox | Simple functions for handling missing values. | Get the code |
| GEMANOVA model for MATLAB 5/6 | Model for fitting multi-linear ANOVA models in MATLAB. | Get the code |
| MILES for MATLAB 5/6 | Algorithm for fitting maximum likelihood models through least squares algorithms | Get the code |
| Jackknifed PARAFAC | Jackknifing of PARAFAC models - Version 2.03 - self-contained (no need for the Nway Toolbox) | Get the code |
| PARAFAC2 model for MATLAB 5.2 | Save the file and type - help parafac2 - in MATLAB (Updated Jan 2003). | Get the code |
| Low-field NMR toolbox | (Version 3.0 including simplified use by Power-SLICING) Contains algorithms for exponential fitting, phase correction of quadrature data and SLICING | Get the code |
| INCA | Imports and prepares fluorometric data from the PE-FLDM for use in MATLAB, e.g., The N-way Toolbox for MATLAB. | Get the code |
| Extended Multiplicative Signal Correction (EMSC) for MATLAB | EMSC/EISC signal correction | Get the code |
| SENSABLE | GUI for processing of sensor based data | Get the code |
| iToolbox | (updated, extended version of the iPLS toolset) Set of interval-based PLS and PCA routines for exploratory investigations. | Get the code |
| PARALIND | (aka restricted PARATUCk2) for modeling multi-way data with linear dependencies | Get the code |
| INDAFAC | sparse implementation of Levenberg Marquadt algorithm for PARAFAC in Matlab | Get the code |
| Extended Canonical Variates Analysis | a discrimination method for collinear data by Lars Nørgaard, Rasmus Bro, Frank Westad, Søren Balling Engelsen | Get the algorithm |
| CuBatch | is a graphical user interface based on the Matlab environment that can be employed for the analysis and the handling of the most disparate types of data. | Get the code |
| EEMSCAT | is a tool for removing scatter from EEMs and for interpolating values in the removed areas. | Get the code |
| Clustering | is a tool for performing interactive two- and multi-way clustering. | Get the code |
| CONLOAD | for calculating correlation loadings and congruence loadings for two-way and multi-way models | Get the code |
| iCDF | a freeware function to import netCDF files from GC-MS, LC-MS etc. software in MATLAB | Get the code |
| Signflip | a freeware function to correct for sign ambiguity in SVD/PCA (MATLAB) | Get the code |
| Rotation of PCA models | a freeware function to rotate and counterotate scores or loadings (MATLAB - uses PLS_Toolbox) | Get the code |
| DOMFluor | Characterizing dissolved organic matter fluorescence with parallel factor analysis. | Get the code |
| EEMizer | automatically determine the appropriate PARAFAC model for EEM data | Get the code |
| FDOMFLuor | FDOMcorr Toolbox by Kate Murphy. Simplify and automate correction of DOM EEM data | Get the code |
| Loads2Chrom | identify modelled peaks from GC-MS datasets. | Get the code |
| FastChrom | Processing of chromatographic data | Get the code |
| NSIMCA | Multi-way classification | Get the code |
| CMTF Toolbox | Coupled Matrix and Tensor Factorization for Matlab | Get the code |
| PCA bootstrap | Bootstrap based Confidence Limits in Principal Component Analysis | Get the code |
| POLYS 2.0 | An open source software package for building 3D structures of polysaccharides | Get the code |
| drEEM | Matlab toolbox supporting visualisation and PARAFAC of excitation emission matrices (EEMs) | Get the code |
| AutoChrome | Matlab toolbox for automatically finding the right PARAFAC2 model of e.g. GCMS data | Get the code |
| SCREAM | A novel method for multi-way regression problems with shifts and shape changes in one mode | Get the code |
| rPLS | Recursive weighted Partial least Squares for variable selection | Get the code |
| SPCA | Sparse Principal Component Analysis | Get the code |
| SPARAFAC | Sparse (non-negative) PARAFAC | Get the code |
| The N-way Toolbox for MATLAB | (matlab 7.3) Procedures for fitting PARAFAC, Tucker, N-PLS and other N-way models. | Get the code |
| DTW and COW | Code for signal alignment by Dynamic Time Warping and/or Correlation Optimized Warping for Matlab | Get the code |
| icoshift | An ultra rapid and versatile tool for the alignment of spectral datasets | Get the code |
| SMR | Sparse matrix regression for coclustering | Get the code |
| Spiderplots | Visual presentation of factor loadings | Get the code |
This software are form other researchers
| Name | Code by | Download |
|---|---|---|
| Continuous Locality Preserving Projections (CLPP) - MATLAB source code | CLPP technique is a semi-supervised linear method that enables the dimensionality reduction for learning manifolds characterised by continuous data. Reference: If you use CLPP we would appreciate a reference to: [Georgouli, K., Del Rincon, J.M. and Koidis, A., 2017. Continuous statistical modelling for rapid detection of adulteration of extra virgin olive oil using mid infrared and Raman spectroscopic data. Food chemistry, 217, pp.735-742.](https://www.sciencedirect.com/science/article/pii/S0308814616313930) | Get the code |
| MVACDF, a multivariate data format standard | Get the code | |
| The Standard Dataset Object for Matlab | Eigenvector | |
| Image Analysis Toolbox IMAT | courtesy of Sensory Science, Department of Food Science, KVL | Get the code |
| MATLAB Tensor Classes for Fast Algorithm Prototyping | B. Bader & T. Kolda | |
| Multi-way VIP for multi-way variable selection | M. Cocchi and coworkers | |
| FPDC Probabilistic clustering. | Cristina Torora | Get the code |
| Multi-way PLS regression for R. | Casey Kneale | |
| The PLS-Genetic Algorithm Toolbox | courtesy of Riccardo Leardi - University of Genoa, Italy | Get the code |
| iToolbox GUI 1.01 | Dr. Giorgio Luciano | Get the code |
This software are some old stuff
| Name | Description | Download |
|---|---|---|
| PARAFAC | Models for estimating PARAFAC (old version now covered by the N-way Toolbox) | Get the code |
| GUI iPLS | (independent of Command Line iPLS) Interval PLS for variable selection with optimization of interval width. | Get the code |
| Three-way Procedures with a three-way dataset | Tucker, PARAFAC, GRAM, RAFA and misc. 2nd order models with a test data set (old version now covered by the N-way Toolbox) | Get the code |
| Multi-way PLS | Standalone M-files for multi-linear partial least squares regression (old version now covered by the N-way Toolbox) | Get the code |
