Data sets for multi-variate data analysis

 

Introduction

Near infrared (NIR) and infrared (IR) spectroscopy was applied for a compositional analysis of 32 marzipan samples. Traditional moisture and sugar analysis was performed on all samples.

Six different NIR and one IR set-up were applied in analysis of the same marzipan samples. The set-ups included different wavelength ranges, dispersive scanning instruments and interferometers, reflection and transmission measurements, and different  sampling methods: sample cups, and fibre probe measurements.

The study was performed aiming at  three concurrent investigations:
1. The potential of using NIR and IR spectroscopy for analysis of marzipan
2. Comparison of calibration performance of seven different instrumental setups
3. Effect on calibration performance upon narrowing the wavelength window (interval-PLS)

 

Reference

J Christensen, L Nørgaard, H Heimdal, JG Pedersen, SB Engelsen. Rapid Spectroscopic Analysis of Marzipan – Comparative Instrumentation. Journal of Near Infrared Spectroscopy, vol 12, No. 1 (2004).

 

Get the Data (Matlab)

 

Spectral data matrices are named according to following table holding the information on the different instruments and set-ups.
All axis and reference sugar and moisture content can also be found in the mat-file.

Data matrix name

Instrument

Optical principles

Available
Spectral Range

Spectral
Sampling

Sample unit

NIRS1

NIRSystems 6500 (1)

Dispersive scanning

400-2500nm

 2 nm

Sample cup, reflection

NIRS2

NIRSystems 6500 (2)

Dispersive scanning

800-2100nm

2 nm

Fibre probe, reflection

Infraprover

Infraprover II

Interferometer (FT)

1000-2222 nm

12 cm-1

Fibre probe, reflection

Bomem

Bomem MB160 Diffusir

Interferometer (FT)

833-2500nm

11.6 cm-1

Sample cup, reflection

IA260

InfraAlyzer 260

Filter instrument

19 wavelengths a)

 -

Rotating sample cup, reflection

Nit

Infratec 1255

Dispersive scanning

850-1050 nm

2 nm

Sample cup, transmission

IR

Perkin Elmer System 2000

Interferometer (FT)

6500-650 cm-1

3 cm-1

Horizontal Attenuated Total Reflectance

a) The 19 filter wavelengths are 1110, 1128, 1138, 1154, 1188, 1200, 1212, 1238, 1254, 1262, 1276, 1320, 1670, 1680, 1940, 2100, 2180, 2230, 2310 nm.