Spectroscopy and Chemometrics News (KW #11-#30 2018)

Chemometrics

“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



Infrared

“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



Raman

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



Hyperspectral

“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

Optics

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





Facts

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



Research

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





Equipment

“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



Environment

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



Agriculture

“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



Pharma

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



Laboratory

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



Other

“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



Spectroscopy and Chemometrics News Weekly #50, 2015

Chemometrics

A rapid and non-invasive method for the classification of natural tannin extracts by near-infrared spectroscopy … LINK

“Pattern recognition in chemometrics” | HistoricReview chemometrics PatternRecognition LINK

“Chemical and mathematical resolution” | Chemometrics CurveResolution LINK


Near Infrared

Guest Editorial: Near infrared spectroscopy in China LINK

New sortable colourants to aid recovery of plastics with near infrared (NIR) spectroscopy LINK

Accurate Detection of API Release from Sustained-Release Tablets Using Near-Infrared Spectroscopy -News-Medical.net LINK

NIRS technology used to determine and reduce the amount of salt in cured ham LINK

Taschengroßer Frucht Scanner SUNFOREST P-100 Miniatur-NIR-Spektrometer – fruchtportal.de | fruits LINK


Infrared

Assessing Potato Chip Oil Quality using a Portable Infrared Spectrometer Combined with Pattern Recognition … | FTIR LINK


Raman

Compact and thin, built-in high-sensitivity CMOS image sensor for Raman spectroscopy LINK


Process Control

“Hübner Acquires Cobolt, Expanding Test and Measurement, Process Control…” -Photonics.com | ProcessControl LINK


Agriculture

Precision feeding the beef herd: Nutrient analysis of feedstuffs – Michigan State University Extension | NIRanalysis LINK


Laboratory

UV/VIS/NIR Spectroradiometer Performs Soil Analysis – Laboratory Equipment | SoilAnalysis LINK


Other

Google Says It Has Proved Its Controversial Quantum Computer Really Works via LINK


CalibrationModel.com

Advertise Your NIR Spectrometer With Us! Reach your target audience We offer Banner advertising | NIRS NIRanalysis LINK

Improve Accuracy of fast Nondestructive NIR Measurements by Optimal Calibration | Food ag Lab LINK

NIR-Analysen Verbesserung der Genauigkeit, Präzision und Robustheit Near-Infra-Red Instruments FoodSafety testing LINK

NewsLetter: Spectroscopy and Chemometrics News Weekly KW49,2015 | Molecular Spectroscopy NIRS Chemometrics Raman LINK

Spectroscopy and Chemometrics News Weekly KW49,2015 | infrared Spectroscopy NIRS NIRspec LINK

Start Optimizing. Use Calibration Model for your customized NIR Applications | NIRS Spectroscopy QAQC process 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
  • R-PLS, UVE-PLS, RUVE-PLS, LOCAL PLS
  • 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!