Spectroscopy and Chemometrics News #01-#10 2018


Check out Applied Spectroscopy’s special issue on chemometrics! (2018.03.10) LINK

“Development and Validation of a New Methodology to Assess the Vineyard Water Status by On-the-Go Near Infrared Spe… (2018.02.27) LINK

“Outliers, Part II: Pitfalls in Detecting Outliers” (2018.02.22) LINK

Identification of ground meat species using near-infrared spectroscopy and class modeling techniques – Aspects o… (2018.01.31) LINK

“Combining Broadband Spectra and MachineLearning to Derive Material Properties” – Steve Buckley (2018.01.31) LINK

Near Infrared

“Near-Infrared Spectroscopic Study of Chlorite Minerals” (2018.02.27) LINK

“Comparison of Methods for Estimating Mechanical Properties of Wood by NIR Spectroscopy” | NIRS (2018.02.25) LINK

“Verification of Pharmaceutical Raw Materials Using FT-NIR Spectroscopy” | FTNIR (2018.02.19) LINK

“The scanner claims to help stylists determine natural hair color & health through the use of near-infrared and vi… (2018.02.05) LINK

Near-infrared reflectance spectroscopy (NIRS) calibrations for assessment of oil, phenols, glucosinolates and fat… (2018.02.02) LINK

This is how I choose avocados for dinner – see a video of our new VNIR hyperspectral sensor demo in action! https://t.… (2018.02.02) LINK!

Near infrared chemical analysis technique is a small piece of a big cake a large part of study known as spectroscopy.… (2018.01.09) LINK!

mRMR-based wavelength selection for NIRS quantitative detection of Chinese yellow wine (2018.01.09) LINK

Saturn’s north polar hexagon in near-infrared, February 13 2017. Processed using data – (2018.01.08) LINK!


Research on the Effects of Drying Temperature on Nitrogen Detection of Different Soil Types by Near Infrared… (2018.02.02) LINK

Application of Near Infrared Reflectance Spectroscopy for Rapid and Non-Destructive Discrimination of Hulled Barl… (2018.01.09) LINK


Press Release – Imec demonstrates Shortwave Infrared (SWIR) range hyperspectral imaging camera | http… (2018.02.02) LINK


A micro-spectrometer fit for a smartphone: Could the power to measure things like CO2, food freshness, and blood su… (2018.02.25) LINK

TactiScan – unforeseen safety, efficiency and accuracy for detecting illicit narcotics. Visit TactiScan’s website for… (2018.02.22) LINK!

Ocean Optics () partners with Pyreos () on mid-IR spectroscopy solutions; laserfocusworld; see… (2018.02.08) LINK!

Ibsen ( ) Launches new Compact Spectrometer with Improved Resolution and 4096 Pixels (2018.02.02) LINK

Light Sensors: The Absorption Spectrometer, LIDAR, and Thermal Cameras on Display at CES 2018 (2018.02.02) LINK

more PIXELS … “Spectroscopy: The full spectrum” (2018.02.02) LINK

Process Control

Development of NIR-Spectroscopy-based Process Monitoring Methodology for Pharmaceutical Continuous Manufacturing … (2017.08.18) LINK


Nonlinear Regression with High-Dimensional Space Mapping for Blood Component Spectral Quantitative Analysis (2018.02.02) LINK


Where Agriculture and Blockchain Could Meet (2018.02.02) LINK

Food & Feed

Rapid Determination of Active Compounds and Antioxidant Activity of Okra Seeds Using Fourier Transform Near Infrare… (2018.03.03) LINK

Fascinating read: Using spectroscopy to detect if milk is really grass-fed. One way to validate NZ’s high-value food? The bes… (2018.02.08) LINK!

“How To Detect Coffee Fraud By Quantifying Robusta In Arabica Coffee Blends” – (2018.02.08) LINK

Measuring protein in semolina flour and durum wheat using Near Infrared Spectroscopy – Near Infrared Spectroscopy m… (2018.01.09) LINK


“Near-infrared spectroscopy detects age-related differences in skeletal muscle oxidative function: promising imp… (2018.02.08) LINK


These are the best countries and cities for attracting and developing talent | work (2018.02.14) LINK

ESA’s first launch of 2018 goes up tomorrow from China – it’s only the size of a cereal box but equipped with micro-propulsio… (2018.02.02) LINK!

Hi, I’m a chemistry prof who loves over-the-top makeup. I’m teaching spectroscopy today, so seemed appropriate. Colors… (2018.02.02) LINK!

Spectroscopy and Chemometrics News Weekly 2018: #44-52, 2017


Understanding the molecular interaction in solutions by chemometric resolution of near−infrared spectra… (2017.12.20) LINK

Application of near-infrared spectroscopy combined with chemometrics for online monitoring of Moluodan… (2017.12.05) LINK

“Assessment of mefenamic acid polymorphs in commercial tablets using chemometric coupled to MIR and NIR… (2017.12.05) LINK

“Multiproduct, Multicomponent and Multivariate Calibration: a Case Study by Using Vis-NIR Spectroscopy” (2017.12.05) LINK

Traceability of Active Compounds of Essential Oils in Antimicrobial Food Packaging Using a Chemometric Method by AT… (2017.11.21) LINK

Visualization of hydrolysis in polylactide using near-infrared hyperspectral imaging and chemometrics (2017.11.06) LINK

Clever chemometrics catches funny honey cheats (2017.11.06) LINK

Quantification of soil Properties with Hyperspectral Data. : Selecting Spectral Variables (2017.11.06) LINK

Linear Multi-Task Learning for Predicting Soil Properties Using Field spectroscopy (2017.11.06) LINK

Near Infrared

“Near infrared reflectance spectroscopy NIRS to predict fecal indigestible neutral detergent fiber for dairy cows” |(17)31149-9/fulltext (2017.12.30) LINK

New post: NIR imaging helps improve seed QC (2017.12.30) LINK

“Robust new NIRS coupled with multivariate methods for the detection and quantification of tallow… (2017.12.24) LINK

Global Process Spectroscopy Market (2017-2023): Growing Demand For NIR Spectroscopy – Research and Markets (2017.12.11) LINK

The combination of NIR spectroscopy and HPLC chromatography for differentiating lotus seed cultivars and… (2017.11.29) LINK

Fast, Low-Cost and Non-Destructive Physico-Chemical Analysis of Virgin Olive Oils Using NIR Reflectance Spectroscopy (2017.11.17) LINK

Near infrared signature of opal and chalcedony as a proxy for their structure and formation conditions /papers/ejm/detail/29/87623/Near_infrared_signature_of_opal_and_chalcedony_as_a_proxy_for_their_structure_and_formation_conditions (2017.11.06) LINK

NIR technology enables precise sorting in fractions of a second (2017.11.06) LINK

“Theoretical and technical advancements of near-infrared spectroscopy and its operational impact in industry” (2017.10.25) LINK

Quantum mechanically calculated NIR spectra of fatty acids | NIRS fattyacids (2017.10.25) LINK


“Discrimination of CRISPR/Cas9-induced mutants of rice seeds using near-infrared hyperspectral imaging.”… (2017.11.23) LINK

Protein content prediction in single wheat kernels using hyperspectral imaging. | HSI… (2017.11.17) LINK

NIR hyperspectral imaging with multivariate analysis for measurement of oil and protein contents in peanut varieties (2017.11.06) LINK

Spectral Imaging

“Color and Spectral Imaging with Smartphones – current and future developments” (2017.12.20) LINK


“Global $6.4 Billion Molecular Spectroscopy Market to 2024″ – BusinessWire | Spectroscopy (2017.11.21) LINK


Specim launched SPECIM IQ, the world’s first mobile hyperspectral camera that allows you to analyze material samples an… (2017.12.05) LINK!

Wireless Handheld Spectrometer Transmits Data to Smartphone (2017.11.09) LINK

“Infrared spectrometers: NIR and MIR compared” | Infrared spectrometer (2017.10.19) LINK


Another infographic to illustrate an answer to the questions: What is DataScience in the context of BigData DataMining… (2017.12.30) LINK!

Vis-NIR Spectroscopy and PLS Regression with Waveband Selection for Estimating the Total C and N of Paddy Soils in.. (2017.11.06) LINK


Near-Infrared Spectrum Detection of Wheat Gluten Protein Content Based on a Combined Filtering Method. (2017.12.30) LINK

Non-destructive technique for determining the viability of soybean (Glycine max) seeds using FT-NIR spectroscopy. (2017.10.20) LINK

Mid- and near-IR spectroscopy diagnostic tools developed under EU project (2017.10.19) LINK

“Supercontinuum Lasers Lead to Better Bread and Beer” | barley grains beta-glucan seed sorting (2017.10.19) LINK

Fluorescence and Reflectance Sensor Comparison in Winter Wheat (2017.10.03) LINK

Food & Feed

“Food Safety for the 21st Century” | FSMA spectroscopy blockchain (2017.10.19) LINK


Das KI-basierte Unternehmen wird Realität – Schnelle Materialanalyse auf dem Smartphone (2017.11.21) 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

Spectroscopy and Chemometrics News Weekly #2, 2016


“Measurement of aspartic acid in oilseed rape leaves using near infrared spectroscopy and chemometrics” LINK

Relationships betwn. volatile compounds & sensory characteristics in virgin olive oil by analytical & chemometric LINK

Near Infrared

“Quo Vadis Regulated NIR Analytical Procedures?” | NIRS LINK

“Rapid P test helps to hit a moving target in feed formulation” – Phytate-P & Total-P, phytase – NIR analysis LINK

An Ensemble Successive Project Algorithm for Liquor Detection Using Near Infrared Sensor | NIR NIRS LINK


Can technology help tackle the world’s waste crisis? – BBC News – near infrared sorting technology LINK


EAGLE Raman-S – Ibsen launches 800–1100 nm high throughput spectrometer for Raman spectroscopy LINK

Thermo Fisher Scientific to Acquire Affymetrix for $1.3b LINK

Process Control

Rising Demand for Quality Checks Paves Path for Global Process Spectroscopy Market – Industry Today LINK


Packaging Innovations, Label&Print & Empack 2016 – Events | Packaging Print LINK

Food & Feed

“Research and Markets: Global Food Safety Testing Market Worth USD 16.2 Billion by 2020″ LINK


Counterfeit pharmaceuticals are a $200 bn-a-year industry, & growing | IllicitTrade LINK


“MKS is Now MKS Data Analytics Solutions” | DataAnalytics LINK

“Using spidersilk to detect molecules” | fiber optics 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, 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
Calibration Precision
What do you believe, can NIR calibration models be more accurate than reference method?
Calibration Maintenance
How often do you update your quantitative calibrations per year?
Quantitative Calibrations
How many quantitative (%) calibrations do you have in use?
Quantitative Parameters
In all your quantitative calibrations, how many parameters (properties) you have in total?
Qualitative Calibrations
How many qualitative (identification) calibrations do you have in use?

Part 1, Part 3

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
Calibration Developers
How many persons in your company are able to develop a NIR Calibration?
Calibration Development
How much time do you spend to develop a calibration model?
Chemometric Software
Which Chemometric Software are you using for NIR?
NIR Spectrometer Brand
Which NIR Spectrometer Brand do you use?

Part 2, Part 3

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.

The Ghost Calibrator

To explain our service in an other way, I use an analogy between a book and a calibration. Building good calibrations is like writing a good book (a bestseller). You can write in a foreign language (chemometrics) with a high sophisticated word-processor (the chemometric software) that has a grammar checker (an outlier detection). Due to the complexity of the language (chemometrics) and the difficulty of the chosen book topic (the data) and the incomplete automatic grammar checker, you can never be sure if the grammar is correct and may not lead to misunderstanding (bad prediction performance). So the best way is to let a native language speaker check and correct the text. In that way (the analogy), you can see us even as a ghostwriter (a ghost calibration developer, a ghostcalibrator) that helps you, writing the book (with long year experience, consolidated knowledge, time saving, a lot of benefit). The analogy fits very well, because you can define the topic of the book (with your data). Finally you own the calibration and you have the full insight in how it is done. You have it under full control.