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 (KW #11-#30 2018)


“Identifying and filtering out outliers in spatial datasets” (2018.07.25) LINK

“Phenomic selection: a low-cost and high-throughput method based on indirect predictions. Proof of concept on wheat and poplar.” (2018.07.25) LINK

“An improved variable selection method for support vector regression in NIR spectral modeling” (2018.07.25) LINK

“Near-Infrared Spectroscopy and Chemometrics for the Routine Detection of Bilberry Extract Adulteration and Quantitative Determination of the Anthocyanins” (2018.07.25) LINK

“Modern practical convolutional neural networks for multivariate regression: Applications to NIR calibration” (2018.07.25) LINK

“Automated NIR-Spectroscopy chemometrics-method development with machine-learning for spectrometers, spectral IoT-sensor/smart-sensors” – read without Hashtags (2018.07.25) LINK

An interesting explanation of “Automated Machine Learning vs Automated Data Science” | Automated MachineLearning DataScience (2018.07.03) LINK

“Evaluation of Quality Parameters of Apple Juices Using Near-Infrared Spectroscopy and Chemometrics” (2018.07.02) LINK

“Chemometric approaches for document dating: Handling paper variability” (2018.06.27) LINK

“Development and comparison of regression models for the determination of quality parameters in margarine spread samples using NIR spectroscopy” (2018.06.27) LINK

“The non-destructive technique such as Near Infrared Spectroscopy (NIRS) along with Chemometrics has been successful in predicting the quality parameters but not well established for on-vine/in-orchard fruit quality measurement.” (2018.06.27) LINK

“Quantification of leghaemoglobin content in pea nodules based on near infrared hyperspectral imaging spectroscopy and chemometrics” (2018.06.15) LINK

“Exploring the Applicability of Quantitative Models Based on NIR Reflectance Spectroscopy of Plant Samples” | tobacco (2018.06.15) LINK

“Interval lasso regression based Extreme learning machine for nonlinear multivariate calibration of near infrared spectroscopic datasets” (2018.06.05) LINK

“Soft and Robust Identification of Body Fluid Using Fourier Transform Infrared Spectroscopy and Chemometric Strategies for Forensic Analysis” (2018.06.05) LINK

“Temporal decomposition sampling and chemical characterization of eucalyptus harvest residues using NIR spectroscopy and chemometric methods” (2018.06.05) LINK

: The emission spectrum of each element is a unique identifier — like the DNA of the element — and the spectral analysis of a light source is essentially a Principal Component Analysis of its components — like explanatory DataScience. Get your p… (2018.06.05) LINK

“Rice Classification Using Hyperspectral Imaging and Deep Convolutional Neural Network” DCNN (2018.05.31) LINK

“Development and comparison of regression models for determination of quality parameters in margarine spread samples using NIR spectroscopy” (2018.05.31) LINK

“Application of FTIR Spectroscopy and Chemometrics for Halal Authentication of Beef Meatball Adulterated with Dog Meat” (2018.05.31) LINK

Prediction of amino acids, caffeine, theaflavins and water extract in black tea by FT-NIR spectroscopy coupled chemometrics algorithms (2018.05.31) LINK

Chemometrics in Analytical Chemistry (CAC) Conference, Halifax, 17th CAC Meeting, June 25-29, 2018 (2018.05.31) LINK

Spatially Resolved Spectral Powder Analysis: Experiments and Modeling (2018.04.05) LINK

Calibration Transfer based on the Weight Matrix (CTWM) of PLS for near infrared (NIR) spectral analysis (2018.04.05) LINK

“A novel multivariate calibration method based on variable adaptive boosting partial least squares algorithm” (2018.03.28) LINK

“How Many ML Models You Have NOT Built?” (2018.03.28) LINK

“Calibration model maintenance in melamine resin production: Integrating drift detection, smart sample selection and model adaptation” (2018.03.27) LINK

“Application of NIR spectroscopy and chemometrics for revealing of the ‘high quality fakes’ among the medicines” (2018.03.27) LINK

“Dual-Domain Calibration Transfer Using Orthogonal Projection” (2018.03.14) LINK

“A Review of Calibration Transfer Practices and Instrument Differences in Spectroscopy” (2018.03.14) LINK

Near Infrared

“Near-infrared chemical imaging used for in-line analysis of functional finishes on textiles.” (2018.07.25) LINK

“A comparison between NIR and ATR-FTIR spectroscopy for varietal differentiation of Spanish intact almonds” (2018.07.25) LINK

Worked examples of MSC and SNV correction for NIR spectroscopy in Python. nirs (2018.07.25) LINK

“Evolution of Frying Oil Quality Using Fourier Transform Near-Infrared (FT-NIR) Spectroscopy” – FryingOil FTNIR (2018.07.25) LINK

“Evaluation of drying of edible coating on bread using NIR spectroscopy” (2018.07.25) LINK

very interesting article. NIRS is cheaper than molecular markers (2018.07.13) LINK

FlowChemMondays application of a portable near-infrared spectrophotometer (MicroNIR) for in-line monitoring of the synthesis of 5-hydroxymethylfurfural (5-HMF) from D-fructose is described in OPRD | flowchemistry (2018.07.03) LINK

“Accurate and rapid detection of soil and fertilizer properties based on visible/near-infrared spectroscopy” (2018.06.25) LINK

“Detection of Veterinary Antimicrobial Residues in Milk through Near-Infrared Absorption Spectroscopy” (2018.06.05) LINK

“Calibration is key – the calibration is the most important part of the NIRS method” near-infrared reflectance spectroscopy NIRS – from the lab to the field… forage quality agchat handheldNIRS Lab2Field (2018.06.05) LINK

“Assessment of tomato soluble solids content and pH by spatially-resolved and conventional Vis/NIR spectroscopy” (2018.05.31) LINK

“A novel method for geographical origin identification of Tetrastigma hemsleyanum (Sanyeqing) by near-infrared spectroscopy” (2018.05.31) LINK

“Effects of moisture on automatic textile fiber identification by NIR spectroscopy” (2018.05.31) LINK

“Rapid, noninvasive detection of Zika virus in Aedes aegypti mosquitoes by near-infrared spectroscopy” (2018.05.31) LINK

Method for Identifying Maize Haploid Seeds by Applying Diffuse Transmission Near-Infrared Spectroscopy (2018.04.05) LINK

This article is about NIR Spectroscopy. (2018.03.27) LINK

“Combining Fractional Order Derivative and Spectral Variable Selection for Organic Matter Estimation of Homogeneous Soil Samples by VIS-NIR Spectroscopy” (2018.03.27) LINK

“Concentration monitoring with near infrared chemical imaging in a tableting press” (2018.03.14) LINK

“NIR Chemical Imaging Can Help Maintain the Safety of Pharmaceutical Tablets” | NIRCI (2018.03.14) LINK


“High Throughput Screening of Elite Loblolly Pine Families for Chemical and Bioenergy Traits with Near Infrared Spectroscopy” (2018.07.25) LINK

“Non-Destructive Methodology to Determine Modulus of Elasticity (MOE) in Static Bending of Quercus mongolica Using Near-Infrared Spectroscopy” wood (2018.06.27) LINK

“Near infrared spectroscopy as an alternative method for rapid evaluation of toluene swell of natural rubber latex and its products” (2018.06.25) LINK

“The Application of Discrete Wavelet Transform with Improved Partial Least-Squares Method for the Estimation of Soil Properties with Visible and Near-Infrared Spectral Data” (2018.06.05) LINK

“Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra.” (2018.03.27) LINK

“Evaluating the Applications of the Near-Infrared Region in Mapping Foliar N in the Miombo Woodlands” (2018.03.27) LINK


“Differentiating Donor Age Groups Based on Raman Spectroscopy of Bloodstains for Forensic Purposes” (2018.06.27) LINK


“Evaluation of Near-Infrared Hyperspectral Imaging for Detection of Peanut and Walnut Powders in Whole Wheat Flour” (2018.07.03) LINK

“Potential of Visible and Near-Infrared Hyperspectral Imaging for Detection of Diaphania pyloalis Larvae and Damage on Mulberry Leaves” (2018.07.03) LINK

“Quantification of leghaemoglobin content in pea nodules based on near infrared hyperspectral imaging spectroscopy and chemometrics” (2018.06.15) LINK


“Spectral Fiber Sensors for Cancer Diagnostics” by artphotonics | Optical Fibers (2018.07.03) LINK


“This is your brain detecting patterns. It is different from other kinds of learning, study shows” (2018.06.01) LINK


Android Tricorder: Google übernimmt Startup, das Körperwerte mit dem Smartphone messen kann (2017.08.16) LINK


“Comparing the qualitative performances of handheld NIR and Raman spectrometers for the analysis of falsified pharmaceutical products.” (2018.07.25) LINK

“Tiny $25 Spectrometer Aims to Identify Materials with Ease” (2018.05.31) LINK

“Comparison of Portable and Bench-Top Spectrometers for Mid-Infrared Diffuse Reflectance Measurements of Soils” (2018.03.28) LINK


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


“Bluret Protein Measurement Machine, a technological disrupter of its day” (2018.07.03) LINK

“Identification and quantification of microplastics in table sea salts using micro-NIR imaging methods” (2018.05.31) LINK

Food & Feed

“Non-Invasive Methodology to Estimate Polyphenol Content in Extra Virgin Olive Oil Based on Stepwise Multilinear Regression” (2018.03.27) LINK

Rapid Determination of Active Compounds and Antioxidant Activity of Okra Seeds Using Fourier Transform Near Infrared (FT-NIR) Spectroscopy FTNIR Polyphenols Flavonoids AntioxidantActivity | (2018.03.03) LINK


“Quantification of pharmaceuticals contaminants in wastewaters by NIR spectroscopy” (2018.07.25) LINK


Spectroscopy used to be confined to the laboratory. Today, portable NeoSpectra SpectralSensors bring the power of NIR out of the lab and into the field. (2018.06.20) LINK


“Non-Destructive Methodology to Determine Modulus of Elasticity (MOE) in Static Bending of Quercus mongolica Usin… (2018.06.27) LINK

“The Application of Discrete Wavelet Transform with Improved Partial Least-Squares Method for the Estimation of… (2018.06.05) LINK

: The emission spectrum of each element is a unique identifier — like the DNA of the element — and the spectral analysis of a light source is essentially a Principal Component Analysis of its components — like explanatory DataScience. Get your p… (2018.06.05) LINK

An Innovative Approach to Exploit the Reflection Spectroscopy of Liquid Characteristics (2018.04.05) LINK

“Combining Fractional Order Derivative and Spectral Variable Selection for Organic Matter Estimation of Homogeneous Soil Samples by VIS-NIR Spectroscopy” (2018.03.27) LINK

Chemometrics and Near-Infrared Spectroscopy News Weekly #11, 2015

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



Low-Content Quantification in Powders Using Raman Spectroscopy:..Chemometric Approach to Sub 0.1% Limits of Detection LINK
Check out this SSPC publication! Low-content quantification in powders using Raman spectroscopy LINK
Feasibility Study for Transforming Spectral and Instrumental Artifacts for Multivariate Calibration Maintenance LINK
ICA-Based Algorithm for Automatic Identification of Raman Spectra Applied to Artistic Pigments and Pigment Mixtures LINK
Optimization of NIR spectroscopy based PLSR models for critical properties of vegetable oils in biodiesel production LINK
Using iSPA-PLS and NIR spectroscopy for determination of total polyphenols and moisture in commercial tea samples LINK

Near Infrared

Broadband near-infrared spectroscopy of organic molecules on compact photonic devices LINK
NIR-Online-Systeme eröffnen neue Dimensionen der Qualitätskontrolle im Mischfutterwerk … LINK
Novel method to correct for wood MOE ultrasonics and NIRS measurements on increment cores in Liquidambar styraciflua LINK
Texas Instruments announces industry’s first fully programmable MEMS chipset f/ NIR analysis LINK
Forearm Deoxyhemoglobin and Deoxymyoglobin (Deoxy[Hb + Mb]) Measured by Near-Infrared Spectroscopy (NIRS) LINK
Determination of Copper & Zinc Pollutants in Ludwigia prostrata Roxb Using Near-Infrared Reflectance Spectroscopy LINK


Using Raman spectroscopy to characterise dental caries LINK
Global raman spectroscopy industry research report for 2015 just published – WhaTech LINK
Continuous Temperature-Dependent Raman Spectroscopy of Melamine and Structural Analog Detection in Milk Powder LINK


New Handheld Analyzer Combines FTIR and Raman Technologies – Thermo Scientific Gemini LINK
First and only handheld integrated Raman and FTIR instrument – Thermo Scientific Gemini LINK
How Rebellion Photonics built a business on gas fumes | Hyperspectral LINK
Making a traditional miniature spectrometer smaller. Spark-VIS from LINK
Bruker’s NEW BRAVO – Handheld Raman Spectrometer LINK
Spectroscopy: Shrinking spectrometers permit novel applications. LINK
Live Demo of Bruker’s New HTS-250 FT-NIR Auto Sampling System LINK
Bruker Launches New BRAVO Handheld Raman Spectrometer for Raw Materials Identification LINK


Cheaper Sensors Will Fuel The Age Of Smart Everything LINK
Rambus Lensless Smart Sensor: A Tiny Image Sensor Designed For IoT – LINK




Forbidden quantum leaps possible with high-res spectroscopy LINK
Frozen highly charged ions for highest precision spectroscopy LINK
Spectroscopy Applications Offer Insight on Measurement Challenges LINK
40 darn good reasons to save seeds this year: LINK
Support research, education, extension. GoodAdviceIn4Words LINK!
Twenty one amazing reasons why forests are important LINK


9 Reasons why near-infrared Spectroscopy Applications need periodic Calibration Maintenance! LINK
Development of quantitative Multivariate Prediction Models for Near Infrared Spectrometers | NIRS NIR SWIR HSI LINK
Do you use Molecular Spectroscopy with Multivariate Regression Models? TimeSaver | … LINK
Do you use a near-infrared Spectrometer with Chemometric Methods? This will save you time NIR NIRS SWIR NIT LINK
Easy NIR Spectroscopy Calibration LINK
Efficient development of new quantitative prediction equations for multivariate data like NIR spectra | spectrum LINK
Efficient development of new quantitative prediction equations for multivariate data like NIRS spectra | AgTech LINK
Erstellung und Optimierung von chemometrischen Auswertemethoden für NIR Spektrometer | nearIR Labor nahinfrarot NIR LINK
Improve Accuracy of fast Nondestructive NIR Measurements by Optimal Calibration | foodquality agtech Lab biotech LINK
Improve Accuracy of fast Nondestructive NIR Measurements by Optimal Calibration | Food Feed FoodSafety mills Lab LINK
Increase Profit with optimized NIR Accuracy QC QA Food Feed Milk Production laboratory pauto process LINK
Increase Profit with optimized NIR Spectrometer Accuracy measure quality control parameters analyze diagnostics LINK
Increase Your Profit with optimized NIR Spectroscopy Analysis Process Control Monitoring LINK
Increase Your Profit with optimized NIR Accuracy Laboratory QC QA Food Feed Aquaculture petfood grain milk LINK
It is very unlikely for a tweet on “Chemometrics” to be retweeted. LINK
News: Chemiometria e Spettroscopia Weekly News 10, 2015 | NIRS Spettroscopia Chemiometria news LINK
News: Chemometrics and Spectroscopy News Weekly 10, 2015 | … NIRS Spectroscopy Chemometrics news Pittcon15 LINK
News: Chemometrie und Spektroskopie Neuigkeiten Wöchentlich 10, 2015 | NIRS Spektroskopie Chemometrie news LINK
Pro Tip: Die NIR-Kalibrierung ist der zentrale Schlüssel zur genauen NIR Messung LINK
Quantitatⅳe Analytical NIR Method Development Serⅵce 4 Quality Control Laboratory&Analytical Laboratories 4 Food QAQC LINK
Service für Professionelle Entwicklung von NIR-Kalibrierungen | NIRS NearInfrared Spektroskopie NahInfraRot LINK
Services for Professional Development of NIR Calibrations | NIRS Near-Infrared-Spectroscopy QA QC Laboratory LINK
Successful Application Development with NIR spectroscopy for quantitative determination LINK
WHITEPAPER: Knowledgebased Chemometric Software for NIR Calibration Modeling | NIRS LINK
free WHITEPAPER: A Novel knowledgebased Chemometric Software for quantitative NIR Calibration Modeling | NIRS 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.