Spectroscopy and Chemometrics News Weekly #31-37, 2017

Near Infrared

Rancidity Estimation of Perilla Seed Oil by Using Near-Infrared Spectroscopy & Multivariate Analysis Techniques LINK

Near Infrared Reflectance Spectroscopy to Analyze Meat in Live Animals LINK

“Near-infrared Spectroscopy (NIRS) Equipment Market Analysis with Inputs from Industry Experts 2017 to 2022″ LINK

NIRS Process Monitoring Methodology for Pharmaceutical Continuous Manufacturing using a Offline Calibration Approach LINK

Near infrared system coupled chemometric algorithms for enumeration of total fungi count in cocoa beans | NIRS LINK

Prediction of Cortisol & Progesterone Concentrations in Cow Hair Using Near-Infrared Reflectance Spectroscopy NIRS LINK

“Near-infrared Spectroscopy (NIRS) Equipment Market is Expected to Grow 12 % CAGR till 2022″ LINK

Determination of Spatially Resolved Tablet Density and Hardness Using Near-Infrared Chemical Imaging (NIR-CI) LINK

Prediction of Lignin Content in Different Parts of Sugarcane Using Near-Infrared Spectroscopy (NIR), … LINK


Evolution of Machine Learning – Infographics MachineLearning AI LINK

Quantification of the contents in biojet fuel blends using near infrared spectroscopy and multivariate calibration LINK

“Calibration model to predict nitrogen content in single seeds of cowpea using NIRS” LINK

Classification of Ciprofloxacin Tablets Using Near-Infrared Spectroscopy and Chemometric Modeling | NIRS LINK


Updated : NIR-Spectrometer vendor overview list NIRS Spectrometer Spectroscopy Sensors Spektrometer LINK

PerkinElmer Launches Spectrum Two™ N FT-NIR System | NIRS FTNIR spectrometer LINK


Discrimination of Transgenic Maize Kernel Using NIR Hyperspectral Imaging and Multivariate DataAnalysis | HSI LINK

Process Control

Development of NIR-Spectroscopy-based Process Monitoring Methodology for Pharmaceutical Continuous Manufacturing … LINK

Food & Feed

Application of Visible/Near-Infrared Spectroscopy in the Prediction of Azodicarbonamide in Wheat Flour LINK


Nondestructive Technique for Determining the Viability of Soybean (Glycine max) Seeds Using FT-NIR Spectroscopy. LINK


Android Tricorder: Google übernimmt Startup, das Körperwerte mit dem Smartphone messen kann LINK


Some of our favorite postcards from our journeys at Saturn, now available in a free, downloadable e-book: LINK!


Spectroscopic ‘science camera’ system for smartphones LINK
Using Deep Neural Networks to Automate Large Scale Statistical Analysis for Big Data Applications. LINK


Echo Geoff’s sentiment no tool is eternal, even backprop or deeplearning. V. important to continue basic research. https://t.… LINK!

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

Spectroscopy and Chemometrics News Weekly #13-15, 2017


NIR spectroscopy and cellulose content predicted coating build-up on drug layered pellets AAPSPT | h… LINK

Prediction of Soil Physical & Chemical Properties by Visible & Near-Infrared Diffuse Reflectance Spectroscopy in … LINK

How does multivariate calibration work for Raman monitoring? Bioprocess | LINK

Characterization of Mammalian Cell Culture Raw Materials by Combining Spectroscopy and Chemometrics. LINK

Near Infrared Spectroscopy Predicts Compositional & Mechanical Properties of Hyaluronic Acid-Based Engineered Cart. LINK

PAT for Continuous API Manufacturing Progresses – Chemometrics are applied to collected spectra to maximize the … LINK

Quantification of Lycopene,Carotene,Soluble Solids in Red-Flesh Watermelon Using On-Line Near-Infrared Spectroscopy LINK

Near Infrared

PAT-Based Control of Fluid Bed Coating Process Using NIR Spectroscopy to Monitor the Cellulose Coating on Pellets LINK

RISI Pulp: Fitnir Analyzers to supply FT-NIR online analyzer system to Harmac Pacific’s NBSK pulp mill in Nanaimo,… ht… LINK!

Paperindex Times: Harmac Pacific Selects Fitnir Analyzers To Supply Online Ft-Nir Analyzer LINK

Using Spectroscopy to Grade and Sort Fruit – choosing appropriate wavelengths – monitoring the entire NIR spectra LINK

Global Near Infrared Spectroscopy Market 2017 – Market Research News by | (press release) LINK


Active Mode Remote Infrared Spectroscopy Detection of TNT and PETN on Aluminum Substrates LINK

Food & Feed

Congratulations to the winners of the foodscanner HorizonPrize! ScioScan cebit17 LINK!


From Crop Science to Space Exploration, Optical Sensing on the Rise | OpticalSensing LINK


Der Laborausrüster Sartorius kauft den Datenspezialisten Umetrics. Datenanalyse LINK


Visible and Near-IR Sensing: Plastic-optical-fiber-based ethanol sensor is simple, low-cost | NearIR LINK


Fructose and Pectin Detection in Fruit-Based Food Products by Surface-Enhanced Raman Spectroscopy (SERS) LINK


A Retiree Discovers an Elusive Math Proof-And Nobody Notices – WIRED LINK

Spectroscopy and Chemometrics News Weekly #48+49, 2016

Get the Chemometrics and Spectroscopy News in real time on Twitter @ CalibModel and follow us.

Near Infrared

Cannabis Analysis – On-Site Determination of Cannabis Strength using FT-IR Spectrosocopy FTNIR Ingredients LINK

Near Infrared NIRS, GC and HPLC Applications in Cannabis Testing THC CBD LINK


What happens when you use Raman spectroscopy to discriminate between brands of extra-virgin olive oil LINK

Raman spectroscopy of chocolate bloom LINK


Hyperspectral photoluminescence imaging of defects in solar cells | solar cells via LINK


Soy meal Protein bands LINK

Vitamin C distribution in acerola fruit by near infrared hyperspectral imaging HSI LINK


Spectroscopists need freedom to analyse their spectral data, uncoupled from spectrometer hardware! LINK!


Quality parameters in Castanhola fruit by NIRS to development of prediction models using PLS … in laboratory scale LINK

Monitoring Process-Water Quality Using NIRS and PLSR with Prediction Uncertainty Estimation LINK

Food & Feed

NIR diffuse reflection analysis of fruit – Food Science & Technology LINK


Innovation für die Obstwirtschaft: Neue Ansätze zur Messung und Vorhersage der Apfelqualität MONALISA LINK


Hackers beware! Faking 3D-printed products just got harder. Full-spectrum spectroscopy for the win! LINK!

3D NDVI, using a low cost multi spectral camera. LINK

On the Generation of Random Multivariate Data | Multivariate Data LINK


Spectroscopy and Chemometrics News Weekly 46+47, 2016 | Spectroscopy NIRS Multivariate DataAnalysis Software LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 46+47, 2016 | NIRS Spektroskopie Multivariate DatenAnalyse LINK

Spettroscopia e Chemiometria Weekly News 46+47, 2016 | NIRS Spettroscopia Chemiometria LINK

Summary of the NIR Chemometric survey polls

Summary of the NIR Chemometric survey polls (as of end of Sept. 2013)

The interesting finding is that most of the answers fit the following pattern. The most companies that use NIR have one NIR Instrument and only one employee that is able to develop NIR calibrations. For that the most common off-the-shelf chemometrics program is used and spent 2 hours or over a month and therefore gets no calibration training about the complex topics like Chemometrics and NIR Spectroscopy or only once (introduction). The calibration maintenance ranges from never to 3 times a year. Interestingly, there was no one who uses portable NIR instruments. We continue our surveys, for the discovery of new trends. Conclusion Seeing this picture, we think that there is huge potential to improve the calibrations. Advanced knowledge can help individuals to build the calibrations with best practices and improve their models accuracy and reliability. Once the decision and investment in NIR technology is done, you should get the best out of your data, because this extra NIR performance can be given by calibration optimization. We offer this as an easy to use and independent service.

NIR Spectroscopy and Chemometric surveys, inquiry, polls and assessments (Part 3)

10. NIR in Supply Chain
Where in the supply chain are your NIR instruments located?

11. NIR Usage
How long has your company used NIR spectroscopy?

12. NIR instruments
How many NIR instrument units are in use in your company?

13. NIR Mobile
How much is the mobile hand-held percentage of total NIR devices in your company?

14. Calibration Source
How do you get the NIR Calibrations developed?

15. Calibration Training
How often do the operators get training about NIR Spectroscopy and Chemometrics?

16. NIR PreCalibrations
How many NIR Pre-Calibration, NIR factory calibrations or NIR starter calibrations have you in use?

17. Calibration Spectra
How many Spectra does your quantitative Calibration have in average?

Please vote and see the assessments below.

Part 1, Part 2
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NIR Spectroscopy and Chemometric surveys, polls and assessments (Part 2)

5. Calibration Precision
What do you believe, can NIR calibration models be more precise than reference values?

6. Calibration Maintenance
How often do you update your quantitative calibrations per year?

7. Quantitative Calibrations
How many quantitative (%) calibrations do you have in use?

8. Quantitative Parameters
In all your quantitative calibrations, how many parameters (properties) you have in total?

9. Qualitative Calibrations
How many qualitative (identification) calibrations do you have in use?

Please vote and see the assessments below.
Part 1, Part 3
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NIR Spectroscopy and Chemometric surveys, polls and assessments

1. Calibration Developers
How many persons in your company are able to develop a NIR Calibration?

2. Calibration Development
How much time do you spend to develop a calibration model?

3. Chemometric Software / Spectroscopy Software
Which Chemometric Software are you using for NIR?

4. NIR Spectrometer Brand
Which NIR Spectrometer Brand do you use?

Please vote and see the assessments below.

Part 2, Part 3
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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 are pre-developed NIR pre-calibrations?

There are a lot of terms that means the same, pre-calibration or NIR starter calibration or pre-built calibration or pre-installed calibration orcalibration package or pre-developed calibrations or pre-calibrated NIR or global calibrations or nir global calibration package or factory calibrations or universal near-infrared (NIR) calibrations or local calibrations or ready-to-use NIR calibrations or off-the-shelf calibrations or factory-calibrated or pre calculated model or start-up calibrations or calibration equations or prefabricated nir calibrations or calibration library or mathematical model. That are Calibration models that are prepared and developed by a calibration specialist. They have collected a lot of samples over years and measured them with NIR and analyced it with reference methods. The NIR spectra are then calibrated against the reference values. This is called a NIR calibration or calibration model or sometimes calibration curve or calibration equation. Normally a precalibration is delivered as a file that is compatible to the used NIR analysis software. Such a calibration file does not contain the spectra nor the reference values.

So how can that work?

The only thing that is in the file is a description what it is for (e.g. protein in feed) and the chemometric model that is represented and stored as list of vectors and matrices. You can’t visualize them, it’s a black-box file. You have no insight of how the calibration is done, how are the settings, how is the prediction performance. You can not extend the calibration with your data to adjust it to your purpose or specialty. Most often the pre calibration files are protected, so you can use it only with a paid license to your software or even to your instrument serials number. These are some (not well known) limitations you will discover if you got one. But such starter calibrations are very useful to have a fast and easy start with a new NIR spectrometer. That’s the main reason why pre-calibrations are available. The second reason is that a collection of spectra can be reused to build such pre calibrations.

Predicting the future?

Are very old spectra useful to predict the future? To adjust a calibration model with newly collected data, the calibrations grows and contains more and more redundancy. That means there are very similar spectra with the same concentration range. So which spectra can be removed to make the calibration better? You maybe never ask this because often you hear, that the more spectra you put into a model the better it will be. Why to remove some spectra?
  • reduce not needed redundancy
  • makes the calibration smaller and less complex
  • makes the calibration better fit to the current situation of now and the near future
  • remove long past seasonal data if you have natural products because nature is changing
  • and of course bad outliers should be removed

Custom NIR calibrations

Build your own calibrations that perfectly fit to your specific sample matrix of your products and your preferred raw materials from your local suppliers. Nature grows differently depending on the geographical region, by seasons and year by year. As you know that NIR-Spectroscopy is not an absolute method, then you have to think about to calibrate these current changing effects into your models. If you own the spectra and the reference values then your are able to build your own calibration models and re-calibrate them when needed. So you have the full control on Calibration updates (also known as moving models).


A NIR-instrument can only measure NIR spectra. So the usefulness of NIR comes in with calibrations. That is very important to know when buying such an instrument. For a fast start you can use pre-built calibrations. Good reliably calibrations are offered from third party to quite high prices that level is similar to a cheaper NIR-Instrument! To continue successfully it is highly recommended to develop your own customized calibration (multivariate calibration model) with your own data from your own products, especially with the use of natural resources. Therefore you need knowledge about chemometrics and multivariate analysis (MVA), spectroscopy and the software used to get the calibration optimized. It is worthwhile to create your own calibrations, because you can calibrate product characteristics that are not covered by the proposed pre-calibrations.