Spectroscopy and Chemometrics News Weekly #38, 2018


Spectroscopy and Chemometrics News Weekly 37, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 37, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 37, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK

To decide what an Outlier is you need a Model and to create a Model you need to know which are Outliers. | NIRS LINK


The Neural Network Zoo — A Mostly Complete Chart of NeuralNetworks: BigData DataScience AI MachineLearning DeepLearning Algorithms DataScientists by LINK

“Monitoring of polypeptide content in the solid‐state fermentation process of rapeseed meal using NIRS and chemometrics” LINK

“On-line discrimination of storage shelf-life and prediction of post-harvest quality for strawberry fruit by visible and near infrared spectroscopy” LINK

Near Infrared

“Nondestructive detection of reducing sugar of potato flours by near infrared spectroscopy and kernel partial least square algorithm” NIRS LINK

“Effect of homogenisation on detection of milk protein content based on NIR diffuse reflectance spectroscopy” NIRS LINK

“Estimating soil texture from vis–NIR spectra” LINK

“Current trends in detection of falsified medicines” falsification NIRS LINK

“Process analytical technology for continuous manufacturing tableting processing: A case study.” PAT NIRS LINK

“SeeFruits: Design and evaluation of a cloud-based ultra-portable NIRS system for sweet cherry quality detection” LINK

“Mini NIR spectrophotometer for predicting intramuscular fat in beef: A comparison with high resolution NIR spectrophotometers” NIRS LINK

“Rapid Determination of the Oil and Moisture Contents in Camellia gauchowensis Chang and Camellia semiserrata Chi Seeds Kernels by Near-infrared Reflectance Spectroscopy.” NIRS LINK

“Application of near infrared spectroscopy for rapid determination the geographical regions and polysaccharides contents of Lentinula edodes.” NIRS LINK


“Towards non-invasive screening of meat freshness utilizing visible and near-infrared spectroscopy (Conference Presentation)” LINK

“Quality assessment of fresh tea leaves by estimating total polyphenols using near infrared spectroscopy” LINK

“Identification of soil profile classes using depth-weighted visible–near-infrared spectral reflectance” LINK


“Ultra-compact Fourier transform imaging spectrometer using a focal plane birefringent interferometer” LINK


“Tenderness classification of fresh broiler breast fillets using visible and near-infrared hyperspectral imaging.” LINK

“Methods to Determine the Energy Content of Silage” NIRS forage nutrients LINK

“Development of an Apparatus for Crop-Growth Monitoring and Diagnosis” LINK


“Applying NIR spectroscopy to evaluate quality of whey supplements available on the Polish market” LINK


Curve-Fitting LINK

Spectroscopy and Chemometrics News Weekly #33, 2018

Near Infrared

“Accurate and rapid detection of soil and fertilizer properties based on visible/near-infrared spectroscopy.” LINK

“Authenticity Detection of Black Rice by Near-Infrared Spectroscopy and Support Vector Data Description.” NIRS LINK

“MicroNIR™ PAT-W for Blend Endpoint Analysis in a High Dosage Product” LINK


“Which regression method to use? Making informed decisions in “data-rich/knowledge poor” scenarios – The Predictive Analytics Comparison framework (PAC)” LINK

“Determination of salvianolic acid B and borneol in compound Danshen tablet by near-infrared spectroscopy and establishment of dependency model” LINK

“Error propagation of partial least squares for parameters optimization in NIR modeling.” LINK

“Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics” LINK

“Predicting pork freshness using multi-index statistical information fusion method based on near infrared spectroscopy.” LINK

“Validation of short wave near infrared calibration models for the quality and ripening of ‘Newhall’ orange on tree across years and orchards” fruits SWNIRS LINK

“Fault detection based on time series modeling and multivariate statistical process control.” LINK


Near Infrared (NIR) Analysis Software, work smart with all NIR Spectrometers for quantitative sensing & detection. | AnalyticalChemistry LabManger Chemical Analysis Equipment ChemicalAnalysis Analytical Instruments Laboratory LabEquipment LINK

New : FREE NIR Predictor Software, drag&drop spectral data to plug&play calibrations, for any NIRS Analysis sensor type. | Chemometrics Prediction LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 32, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 32, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK

The non-destructive technique such as Near Infrared Spectroscopy NIRS along with Chemometrics can predict quality parameters of measurements by using the free NIR-Predictor Software. QualityControl QualityAssurance foodsafety productinspection LINK


“Estimating soil heavy metals concentration at large scale using visible and near-infrared reflectance spectroscopy.” LINK

“Overall uncertainty measurement for near infrared analysis of cryptotanshinone in tanshinone extract.” LINK


“Hyperspectral imaging reveals wound problems” LINK


“Sensoren machen guten Wein – Mit Hilfe von Sensoren können Winzer Informationen zu Reife, Qualität, Ertragsaussichten und Krankheitsrisiken ihrer Reben erhalten.” LINK


“Fourier transform infrared spectrometer based on an electrothermal MEMS mirror.” LINK


“Discrimination of Milks with a Multisensor System Based on Layer-by-Layer Films” LINK


“Watch out, birders: Artificial intelligence has learned to spot birds from their songs” LINK

Spectroscopy and Chemometrics News Weekly #31, 2018


How to Configure the Number of Layers and Nodes in NeuralNetworks: BigData DataScience AI MachineLearning DeepLearning Algorithms by Source for graphic: | abdsc (2018.08.02) LINK

“Visible-Near-Infrared Spectroscopy can predict Mass Transport of Dissolved Chemicals through Intact Soil.” (2018.08.02) LINK

“Classification and compositional characterization of different varieties of cocoa beans by near infrared spectroscopy and multivariate statistical analyses.” (2018.08.02) LINK

“Classification of Chicken Parts Using a Portable Near-Infrared (NIR) Spectrophotometer and Machine Learning.” (2018.08.02) LINK

“Rapid Prediction of Low (<1%) trans Fat Content in Edible Oils and Fast Food Lipid Extracts by Infrared Spectroscopy and Partial Least Squares Regression” (2018.07.31) LINK

“Evaluating the performance of a consumer scale SCiO™ molecular sensor to predict quality of horticultural products” (2018.07.30) LINK

“Estimation of Total Phenols, Flavanols and Extractability of Phenolic Compounds in Grape Seeds Using Vibrational Spectroscopy and Chemometric Tools” (2018.07.26) LINK

Near Infrared

“FT-NIR, MicroNIR and LED-MicroNIR for Detection of Adulteration in Palm Oil via PLS and LDA” FTNIR NIRS (2018.08.03) LINK

“Long-Length Fiber Optic Near-Infrared (NIR) Spectroscopy Probes for On-Line Quality Control of Processed Land Animal Proteins” (2018.08.03) LINK

“Near-infrared spectroscopy for rapid and simultaneous determination of five main active components in rhubarb of different geographical origins and processing.” (2018.08.02) LINK

“Marktech Optoelectronics Introduces Silicon Avalanche Photodiodes for Low-Level Light and Short Pulse Detection” UV NIR NIRS SWIR (2018.08.02) LINK

“Innovative Technology Promises Fast, Cost-Efficient Age Data for Fisheries Management” FTNIR (2018.07.31) LINK

“Rapid qualitative and quantitative analysis of methamphetamine, ketamine, heroin, and cocaine by near-infrared spectroscopy.” (2018.07.31) LINK

We (led by ) have been independently assessing thew value of consumer scale NIR devices for horticultural quality assessment. Here is our published work assessing (2018.07.30) LINK


“Fault Detection Based on Near-Infrared Spectra for the Oil Desalting Process” (2018.08.05) LINK

“Common Infrared Optical Materials and Coatings: A Guide to Properties, Performance and Applications” (2018.08.04) LINK


SpectraBase – FREE, fast text access to hundreds of thousands of NMR, IR, Raman, UV-Vis, and mass spectra! spectroscopy (2018.08.02) LINK


“Three-Dimensional Reconstruction of Soybean Canopies Using Multisource Imaging for Phenotyping Analysis” (2018.08.03) LINK

“Smartphone Spectroscopy Promises a Data-Rich Future – An upsurge of portable, consumer-facing devices at the intersection of smartphone computing and spectroscopy is now leveraging integration. ” (2018.08.02) LINK

Innovative Technology Promises Fast, Cost-Efficient Age Data for Fisheries Management (2018.07.31) LINK

“Smartphone-Based Food Diagnostic Technologies: A Review” (2018.07.30) LINK


“Detection, Purity Analysis, and Quality Assurance of Adulterated Peanut (Arachis Hypogaea) Oils” (2018.08.02) LINK


“Potential of near infrared spectroscopy and pattern recognition for rapid discrimination and quantification of Gleditsia sinensis thorn powder with adulterants.” (2018.08.02) LINK


A micro-spectrometer fit for a smartphone: Could the power to measure things like CO2, food freshness, and blood sugar levels soon be in the palm of our hands? |rld/magazine/article/323/micro-spectrometer-opens-door-to-a-wealth-of-new-smartphone-functions?utm_source=twitter.com/CalibModel health safety medicine spectroscopy (2018.02.25) LINK

“Near-infrared spectroscopy detects age-related differences in skeletal muscle oxidative function: promising implications for geroscience.” (2018.02.08) LINK


69% of decision makers say industrial analytics will be crucial for business in 2020. | IoT IIoT MT LINK


Free Chemometric NIR Predictor Software! Simple plug&play calibrations, drag&drop spectral data, for any NIRS sensor device. Easy to use software for off-line and real-time prediction without limits. offline realtime (2018.08.04) LINK

Automated NIRS spectroscopy chemometrics method development with MachineLearning for spectrometer Spectral IoT sensor SmartSensor SmartSensors (2018.07.25) LINK

Automatic NIR Spectroscopy Calibration-Development as a Service. Applicable with free NIR-Predictor software or via OEM API. | NIRSpectroscopy NearInfrared NIRanalysis spectrometers DataAnalytics Regression Spectral Sensors QualityControl Lab (2018.07.26) LINK

Increase Your Profit with optimized NIRS Accuracy with Calibration as a Service (CaaS) and the new free NIR-Predictor software. | foodsafety Feed Lab QC QA testing (2018.08.03) LINK

New : FREE NIR Predictor Software, drag&drop spectral data to plug&play calibrations, for any NIRS Analysis sensor type. | Chemometrics Prediction (2018.07.24) LINK

Spectroscopy and Chemometrics News (KW 11-30 2018) | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors (2018.07.25) LINK

Spektroskopie und Chemometrie Neuigkeiten (KW 11-30 2018) | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor (2018.07.25) LINK

Spettroscopia e Chemiometria Weekly (KW 11-30 2018) | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore (2018.07.25) LINK

光谱学和化学计量学新闻(KW#11-#30 2018) | 近红外光谱化学计量学分析光谱仪传感器 (2018.07.26) LINK

分光法とケモメトリックスニュース(KW#11-#30 2018) | 赤外分光法・ケモメトリックスの分光センサーの近く (2018.07.26) LINK

Spectroscopy and Chemometrics News Weekly #47, 2015

Near Infrared

NIR-Sensor ermittelt Trockensubstanz während der Mischwagenbefüllung | Futterkomponente LINK

Ultra-low maintenance FTNIR analyzer for the refining & petrochemical industries | pauto LINK


Seeing Through Crude Oil for Efficient Oil Separations using Short-Wave Infrared (SWIR) Cameras – AZoSensors LINK


RoboBees Can Fly and Swim. What’s Next? Laser Vision – Smithsonian UAS UAV LINK


Scientists create an all-organic UV on-chip spectrometer – The U.S. Department of Energy’s Ames LINK


… detection of contaminants in agro-food products, … melamine levels in milk using vibrational spectroscopy LINK


Examining Pigmented Human Tissue using SWIR Raman Spectroscopy – AZoSensors LINK


SCiO Molecular Scanner UNBOXING – Video LINK


Dear NIR-Spectrometer vendors, this is about how you can improve customer web-traffic | NIRS Spectrometer LINK

Efficient development of new quantitative prediction equations for multivariate NIR spectra | spectra LINK

How to Develop Chemometric Near-Infrared Spectroscopy Calibrations in the 21st Century? | NIR LINK

How to Develop Near-Infrared Spectroscopy Application Today? | pharma lab analysis chemist TechTrends LINK

Improve chemical analysis accuracy by optimized chemometric models for Near-Infra-Red (NIR) Spectroscopy LINK

Improving Accuracy, Precision and Robustness of NIR-analysis LINK

NewsLetter: Spectroscopy and Chemometrics News Weekly 46, 2015 | Molecular Spectroscopy NIRS Chemometrics Raman LINK

Pro Tip: The NIR calibration is the central key to accurate NIR measurement LINK

Services for professional Development of Near-Infrared Spectroscopy Calibration Methods | NIR Quality Testing 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.

Recent advanced chemometric methods

You are searching for recent advanced chemometric methods to get better calibration models for NIR? Methods and algorithms like:
  • Artificial Neural Networks (ANN)
  • General Regression Neural Networks (GR-NN)
  • RBF Neural Networks (RBF-NN)
  • Support Vector Machines (SVM)
  • Multiway Partial Least Squares (MPLS),
  • Orthogonal PLS (OPLS), (O-PLS), OPLS-AA, OPLS-ANN
  • Hierarchical Kernel Partial Least Squares (HKPLS)
  • Random Forest (RF)
  • etc.
and data pre-processing methods like
  • Extended Multiplicative Signal Correction (EMSC)
  • Orthogonal Signal Correction (OSC)
  • Dynamic Orthogonal Projection (DOP)
  • Error Removal by Orthogonal Subtraction (EROS)
  • External Parameter Orthogonalization (EPO)
  • etc.
that are partly available as modules for software packages like Matlab, Octave, R-Project, etc. Why invest a lot of time and money with new tools? Have you tried it really hard to optimize your calibrations with standard chemometrics methods like Partial Least Squares (PLS), Principal Component Regression (PCR) and Multiple Linear Regression (MLR) which are available in all chemometric software packages? Are you sure you have tried all the good rules and optimization possibilities? Get it done right with the compatible standard methods, we are specialized in optimization and development of NIR calibrations, let us help you, give us a try!

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.