Demonstration Datasets

List of DataSets

The following is a list of the data supplied with PLS_Toolbox. It consists of the name of the file (all end in ".mat" unless otherwise specified) along with a brief description of the contents of the given file. Each file may contain one or more variables to be used.

File Name	Description	Variable Name(s)	Variable Size	Task	Notes
alcohol	Biological fluid analysis of alcoholics	alcohol	65x52	Classification
aminoacids	Fluorescence EEM of 5 aminoacid samples	X	5x20x61	Decomposition	Try with PARAFAC
arch	Archeological artifact data set	arch	75x10	Decomposition, Classification
beer	VIS-NIR transmission recorded directly on undiluted degassed beer	beer extract beertest extracttest	40x926 40x1 20x926 20x1	Regression	Good for testing Variable Selection Interface
biscuit	NIR reflectance spectra of 40 samples of biscuit dough from 1200-2398nm.	spec recipe	40x600 40x4	Regression
brain_weight	Body mass (kg) and brain mass (g) for 28 animals.	brains	28x2	Decomposition
bread	Sensory evaluation of breads.	bread	10x11x8	Decomposisiton	Try with PARAFAC, also good for testing EEM Filtering preprocessing
cancer	Fluorescence EEM spectra extracted from cervical cancer images.	cancer	563x22	Classification, Decomposition	Unfolded EEM data
corn_dso	80 samples of corn measured on 3 different NIR spectrometers with moisture, oil, protein and starch values for each of the samples is also included.	conc m5nbs m5spec mp5nbs mp5spec mp6nbs mp6spec	80x4 3x700 80x700 4x700 80x700 4x700 80x700	Regression
data_mid_IR	Data sets for correlation spectroscopy.	data_mid_IR	21x130	Correlation Spectroscopy	Use with data_near_IR dataset
data_near_IR	Data sets for correlation spectroscopy.	data_near_IR	21x149	Correlation Spectroscopy	Use with data_mid_IR dataset
dorrit	DORRIT EEM of 27 samples with 4 flourophores for PARAFAC.	EEM yblock	27x116x18 27x4	Decomposition, Regression	Try PARAFAC and Multi-Way PLS, NPLS
Dupont_BSPC	10 process variables (pressure, flow, temperature) for 55 batches with 7 steps each.	dupont_cal dupont_test	3600x10 1900x10	Batch Processor
etchdata	Engineering process data from semiconductor metal etch	Etchcal EtchTest	20x12x107 20x12x20	Decomposition	Use Multi-Way PCA (MPCA). See Chemometrics Tutorial chapter 5.
fia	UV detection of Flow Injection Analysis of hydroxy-benzaldehyde (n-way data: sample, wavelength, time)	FIA	12x50x45	Decomposition
flucuttest	Fluorescence EEM data	z	2x15x23	Decomposition	Try PARAFAC
FTIR_microscopy	FTIR microscopy transect spectra of a three-layer polymer laminate.	FTIR_microscopy	17x81	Decomposition	Use PURITY program
gcwine	Dynamic headspace GCMS data of red wines from different regions.	gcwine	71x150x24	Decomposition	Try PARAFAC2
halddata	HALDDATA Hald cement curing data.	xblock yblock	13x4 13x1	Regression
lcms	LC/MS electrospray of 15 surfactant solution.	lcms	345x1451	Decomposition	Use CODA-DW Tool. See Chemometrics Tutorial, chapter 9.
lcms_compare1	Select data from LC/MS electrospray data set.	lcms_compare1	675x1940	Decomposition	Try LCMS Compare Tool. Use with lcms_compare2 and lcms_compare3. See Chemometris Tutorial Chapter, chapter 9.
lcms_compare2	Select data from LC/MS electrospray data set.	lcms_compare2	675x1940	Decomposition	Try LCMS Compare Tool. Use with lcms_compare1 and lcms_compare3. See Chemometris Tutorial Chapter, chapter 9.
lcms_compare3	Select data from LC/MS electrospray data set.	lcms_compare3	675x1940	Decomposition	Try LCMS Compare Tool. Use with lcms_compare1 and lcms_compare2. See Chemometris Tutorial Chapter, chapter 9.
MS_time_resolved	Direct probe time profile MS of three color-coupling compounds.	MS_time_resolved	20x757	Decomposition	Use PURITY program (try 3 and 4 components)
MS_time_resolved_references	Reference spectra of pure compounds from MS_time_resolved.	MS_time_resolved_references	3x757		Use along with MS_time_resolved data for comparing results from PURITY
nir_data	NIR spectra of pseudo gasoline samples	conc spec1 spec2	30x5 30x401 30x401	Regression	Try Savitsky-Golay preprocessing
nmr_data	NMR data for GRAM demo.	nmrdata	20x1176	Decomposition
octane	NIR spectra and octane number values of 39 gasoline samples.	spec octane	39x226 39x1	Regression, Decomposition	Try some Robust methods. See Chemometrics Tutorial, chapter 13.
oesdata	Optical emission spectra from metal etch.	oes1	46x770	Decomposition	Try Multivariate Curve Resolution (MCR). See Chemometrics Tutorial, chapter 9.
OliveOilData	36 FT-IR spectra (3600 - 600 cm-1) of olive oils.	xcal xtest	36x518 36x518	Decomposition, Classification	Try Multiplicative Scatter Correction (MSC) preprocessing.
paint	Non-linear paint formulation data.	paint_cal_X paint_cal_Y paint_test_X paint_test_Y	49x4 49x3 8x4 8x3	Regression	Try using with non-linear regression methods, like SVM-R
pcadata	Slurry Fed Ceramic Melter data.	part1 part2	300x10 200x10	Decomposition
plsdata	SFCM data for PCR and PLS demos.	xblock1 yblock1 xblock2 yblock2	300x20 300x1 200x20 200x1	Regression	Try Multiple Linear Regression (MLR). See Chemometrics Tutorial chapter 6.
pulsdata	Time series data from a Slurry Fed Ceramic Melter for PLSPULSM demo.	melter_data	325x3	Decomposition
purvardata	Raman spectra used in "Chemometrics Tutorial" section "MATLAB Code for Pure Variable Method, (chapter 9)".	data	6x99	Decomposition	Use PURITY
purvardata_noise	Raman spectra used in "Chemometrics Tutorial" section "MATLAB Code for Pure Variable Method, (chapter 9)".	data	6x99	Decomposition	Use PURITY
raman_dust_particles	Raman spectra	raman_dust_particles	120x1025	Decomposition	Use PURITY. Use with raman_dust_particles_references. See Chemometrics Tutorial section "MATLAB Code for Pure Variable Method, chapter 9. Also try different Baseline preprocessing techniques with this data (Hint: order = 3).
raman_dust_particles_references	Raman spectra	raman_dust_particles_references	3x1025	Decomposition	Use PURITY. Use with raman_dust_particles. See Chemometrics Tutorial section "MATLAB Code for Pure Variable Method, chapter 9
raman_time_resolved	Raman spectra of a time resolved reaction, used in "Chemometrics Tutorial".	raman_time_resolved	16x151	Decomposition	Try the PURITY program
sawdata	Surface acoustic wave sensor data.	SAWdata	72x13	Decomposition, Classification
SBRdata_EU	NIR transmission spectra of styrene-butadiene copolymers.	Xcal Ycal Xtest Ytest	60x141 60x4 10x141 10x4	Regression	Try different regression methods (CLS, MLR, PLS)
stars	Surface temperature and light intensity values for 47 stars.	stars	47x2	Decomposition
sugar	Sugar Fluorescence EEM N-way data set	sugar	268x44x7	Decomposition	Try Mulit-Way PCA
wine	Wine demographic data set for PCA example.	wine	10x5	Decomposition
wineregion	Metal Composition of Wines for classification by region.	wineregion	38x17	Classification

How to Load Demo Data

For MAT files, the easiest way to load demo data is using the Load Dialog Box:

1. From the file menu Load Data (or Import Workspace/MAT File).
2. When the dialog box appears click the From File button.
3. Type the name of the demo MAT file to loaded and hit the return key.
4. Select the variables to be loaded and click the Load button.

(Sub topic of PLS_Toolbox_Topics)