Spectroscopy and Chemometrics News Weekly #21-24, 2017


DD-SIMCA A MATLAB GUI tool for data driven SIMCA approach LINK

Fourier transform infrared spectroscopy coupled with chemometrics for determining geographical origin of kudzu root LINK

Chemical Variability & Calibration Algorithms on Prediction of Solid Fraction of Compacted Ribbons Using NIR LINK

Calibration transfer of flour NIR spectra between benchtop and portable instruments LINK

Rapid Prediction of Moisture Content in Intact Green Coffee Beans Using Near Infrared Spectroscopy LINK

Calibration transfer of flour NIR spectra between benchtop and portable instruments LINK

Simultaneous Quantification of Paracetamol and Caffeine in Powder Blends for Tableting by NIR-Chemometry LINK

Model evaluation, model selection, and algorithm selection in machine learning. MachineLearning LINK

Development & Validation of a New Near-Infrared Sensor to Measure Polyethylene Glycol (PEG) Concentration in Water LINK

Near Infrared

In-situ & real-time monitoring of ultrasonic-assisted enzymatic hydrolysis process of corn gluten meal by NIRS LINK

Near-Infrared Spectroscopic Evaluation of Water Content of Molded Polylactide under the Effect of Crystallization LINK

Repetition Suppression in Aging: A Near-Infrared Spectroscopy Study on the Size-Congruity Effect LINK

Broadband Light Source and Its Application to Near-Infrared Spectroscopy | sensor via LINK

Industrial applications using NIR chemical imaging LINK

Analysis of oilseeds for protein, oil, fiber and moisture by near-infrared reflectance spectroscopy LINK

Global Near Infrared Spectroscopy Market to Grow at a CAGR of Over 9% Through 2021, Reports Technavio -Business Wire LINK

Optical Sensors Advancing Precision in Agricultural Production – near-infrared spectroscopy (NIRS) LINK

“Could NIRS be useful to digital agriculture?”, high quality keynote by Veronique Bellon-Maurel from & … LINK!

Near Infrared (NIR) Spectroscopy for plant health monitoring! electronics engineering optics LINK


Raman Spectroscopy of Blood and Blood Components LINK


Short Wave Infrared and its use in Hyperspectral Imaging – SWIR HSI LINK


Make or buy your spectrometer – OEM Spectrometer LINK


Video: How near-infra red technology measures grass quality … LINK


Leveraging IoT to Improve Data Collection for Agriculture LINK

Food & Feed

‘Infrared spectrometers: NIR and MIR compared’ from the course ‘Identifying FoodFraud’. LINK


“Spectroscopy for the Masses” | Spectroscopy via LINK

Online Partial Least Square Optimization: Dropping Convexity for Better Efficiency. LINK

Potential usage of NIR analysis and its industry fields of applications

What is typically measured by NIR Analysis? NIR Calibrations are used for the determination of the content of moisture, fat, protein, starch, lactose, fructose, glucose, alcohol, amino acids, oil, sugar, fiber, salt, Brix, caffeine, lysine, ash, gluten, etc. Where is near-infrared spectroscopy analysis used? NIR Analysis used in the industry area of
  • Agriculture
  • Food and Feed
  • Food and Beverages
  • Food and Dairy
  • Malt houses and breweries
  • Milling and Bakery
  • Flour, Grain milling and oils
  • Sugar
  • Feed Ingredients
  • Edible Oils
  • Meats
  • Animal feed
  • Aqua Feed
  • Pet Food and Animal Proteins
  • Dried and Wet Forage
  • Beverage and Biofuels
  • Chemical and Pharma
  • Pharmaceuticals
  • Pulp and Paper
  • Petro
  • Oil and Gas
  • Plastics
  • Polymers
  • Textiles
  • Packaging
  • Environmental
  • Forensics
  • Academia
  • Cosmetics
  • Health care

What is a NIR calibration used for?

NIR calibrations are used for NIR contents analysis as a productive analytical method. That is a two step procedure.
  1. A NIR analyzer does a non-destructive optical scan of a sample that yields a measured spectrum in seconds.
  2. A NIR calibration model can quantitatively predict (analyze, determine, estimate) multiple constituents, ingredients, contents, analytes, assay, API and other parameters and attributes (chemical, physical, biological, biochemical, sensory) summarized as properties, out of a single spectrum in milli seconds.
The NIR analysis is a very fast non-destructive analysis method that can replace or backup slower methods like wet chemical analysis, chemistry laboratory, sensory panels or rheology (viscosity). Or a NIR calibration can open the door to new possibilities of analytics, quality assurance and process control, by developing calibration models for parameters that seems to be impossible, because they are based on human knowledge, empirical values or sensory like taste value. If you have an NIR instrument, you can measure your samples systematically and thus develop your own calibration models.

What is JCAMP-DX ?

JCAMP-DX is a Electronic Data Standards for long-term storage and transfer of chemometric information. The standard is development by the International Union of Pure and Applied Chemistry (IUPAC).

JCAMP-DX is an abreviation for the Joint Committee on Atomic and Molecular Physical data – Data eXchange.

It is an human readable file format that is used to store near infrared spectrometry data (and others like Raman, UV, NMR, mass, x-ray, chromatograms, thermograms) and related chemical and physical information and is used since the late 80s.

Almost all NIR-software packages can export the spectra including the reference values as JCAMP-DX. A single file can contain multiple spectra and reference values. A JCAMP file name looks like “sample.dx“, “sample.jdx” or “sample.jcm“.

All data are stored as labeled fields of variable length using printable ASCII characters. Such files can be loaded in an text editor to check the content:

##TITLE= Indene (FILE: AFIR2.DX)
$$ FILE AFIR2.DX ( derived from TFIR2.DX)
##JCAMP-DX= 4.24 $$ Encoded by INTTODX 1.04 (RS McDonald)
##ORIGIN= JCAMP-DX Test Disk 1.04
R.S.McDonald, 9 Woodside Dr., Burnt Hills, NY 12027, 518-399-5145
##OWNER= Public Domain
##XFACTOR= 1.000000000
##YFACTOR= 0.000100000
##FIRSTX= 400.000
##LASTX= 4.000E+03
##NPOINTS= 3601
##FIRSTY= 3.487E-1
##XYDATA= (X++(Y..Y))
400 3487 3355 3264 3198 3153 3143 3182 3298 3520 3845 4262
411 4783 5449 6304 7383 8684 10209 12041 14123 16003 16162 14191
422 11791 9674 7943 6540 5406 4528 3874 3397 3045 2780 2584
433 2446 2354 2290 2246 2212 2187 2165 2135 2087 2022 1945
444 1865 1786 1713 1649 1596 1550 1512 1478 1448 1422 1401

The standard can be downloaded here: “JCAMP-DX: A Standard Form for the Exchange of Infrared Spectra in Computer Readable Form“, ROBERT S. McDONALD and PAUL A. WILKS, JR., Appl. Spectrosc. 42(1), pp151-162, 1988

What is NIR-Spectroscopy? (simple explanation, simply explained)

In the most cases a simple Halogen lamp emits light including the near infrared (NIR) spectrum (harmless radiation) to the sample/probe and the reflected light is measured. The light loses some energy on-and-in the sample depending on its physical and chemical (molecular) structure. The missing part of the light is treated as a fingerprint of the sample that is mathematically analyzed with prefabricated NIR calibration models (built with chemometric methods), based on trained known samples. That makes it possible to simultaneous analyze multiple physical- and chemical-properties (constituent, ingredient, analyte) within a few seconds and is non-destructive to samples.