Spectroscopy and Chemometrics/Machine-Learning News Weekly #49, 2021

NIR Calibration-Model Services

Effective development of new quantitative prediction equations for multivariate data like NIR spectra | spectrum LINK

How to improve calibration models for NIR Instrument Devices? Wheat Food Security LINK

Spectroscopy and Chemometrics News Weekly 48, 2021 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 48, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 48, 2021 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

This week’s NIR news Weekly is sponsored by Your-Company-Name-Here – NIR-spectrometers. Check out their product page … link

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

Near-Infrared Spectroscopy (NIRS)

“Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent near-infrared spectroscopy” LINK

“Determination of starch and amylose contents in various cereals using common model of near-infrared reflectance spectroscopy.” LINK

“RESEARCH ARTICLE Near-infrared spectroscopy for the distinction of wood and charcoal from Fabaceae species: comparison of ANN, KNN AND SVM …” LINK

“Device-Independent Discrimination of Falsified Amoxicillin Capsules Using Heterogeneous Near-Infrared Spectroscopic Devices for Training and Testing of a Support Vector Machine” LINK

“High quality VO(2) thin films synthesized from V(2)O(5) powder for sensitive near-infrared detection” | LINK

“Detection of toxic chemicals in hand sanitizers using near-infrared spectroscopy” LINK

“Identification of Baha’sib mung beans based on Fourier transform near infrared spectroscopy and partial least squares” LINK

“Remote Sensing : Identification of Amaranthus Species Using Visible-Near-Infrared (Vis-NIR) Spectroscopy and Machine Learning Methods” LINK

“Nondestructive Detection of Internal Flavor in ‘Shatian’Pomelo Fruit Based on Visible/Near Infrared Spectroscopy” | LINK

“Determination of sex-enhancing drugs illegally added in health care products by TLC-NIRS combined technology” LINK

“Rapid detection of exogenous sucrose in black tea samples based on near-infrared spectroscopy” LINK

“Rapid determination of diesel fuel properties by near-infrared spectroscopy” LINK

“Biosensors : Room-Temperature Synthesis of Air-Stable Near-Infrared Emission in FAPbI3 Nanoparticles Embedded in Silica” LINK

“Potential of visible-near infrared spectroscopy for the determination of three soil aggregate stability indices” LINK

” A dataset of the chemical composition and near-infrared spectroscopy measurements of raw cattle, poultry and pig manure” LINK

“Forests : Identifying Wood Based on Near-Infrared Spectra and Four Gray-Level Co-Occurrence Matrix Texture Features” LINK

“… Selection for Referenceless Multivariate Calibration: A Case Study on Nicotine Determination in Flue-Cured Tobacco Powder by Near-Infrared (NIR) Spectroscopy” LINK

“Prediction and Utilization of Malondialdehyde in Exotic Pine Under Drought Stress Using Near-Infrared Spectroscopy” | LINK

“Quantification of irrigated lesion morphology using near-infrared spectroscopy” | LINK

“A Comparison between the Post-and Pre-dispersive Near Infrared Spectroscopy in Non-Destructive Brix Prediction Using Artificial Neural Network” LINK

Infrared Spectroscopy (IR) and Near-Infrared Spectroscopy (NIR)

“Efficient Broadband Near‐Infrared Emission in the GaTaO4:Cr3+ Phosphor” | LINK

“Aflatoxin contaminated cocoa beans classification using near-infrared spectroscopy” LINK

“The Effect Of Hemodynamic Parameters On Peripheral Near Infrared Spectroscopy In An Animal Model” LINK

“Iridium(III) Complexes with [2, 1, 0] Charged Ligands Realized DeepRed/NearInfrared Phosphorescent Emission” LINK

Raman Spectroscopy

“Multivariate Analysis Aided Surface-Enhanced Raman Spectroscopy (MVA-SERS) Multiplex Quantitative Detection of Trace Fentanyl in Illicit Drug Mixtures Using a Handheld Raman Spectrometer” LINK

Hyperspectral Imaging (HSI)

“BRCN-ERN: A Bidirectional Reconstruction Coding Network and Enhanced Residual Network for Hyperspectral Change Detection” LINK

“Rapid identification of adulterated safflower seed oil by use of hyperspectral spectroscopy” LINK

“Remote Sensing : Monitoring the Severity of Pantana phyllostachysae Chao on Bamboo Using Leaf Hyperspectral Data” LINK

“Rapid identification of the green tea geographical origin and processing month based on near-infrared hyperspectral imaging combined with chemometrics” LINK

“Chemometric strategies for near infrared hyperspectral imaging analysis: classification of cotton seed genotypes” LINK

“Applied Sciences : Determination of Sugar, pH, and Anthocyanin Contents in Port Wine Grape Berries through Hyperspectral Imaging: An Extensive Comparison of Linear and Non-Linear Predictive Methods” LINK

“… Area Index, Chlorophyll Content and Fraction of Vegetation Cover Using an Empirical-Statistical Approach from Chris-Proba Satellite Hyperspectral Images over the …” LINK

“Design and verification of a large-field hyperspectral imaging system” LINK

“Visualization of heavy metal cadmium in lettuce leaves based on wavelet support vector machine regression model and visible‐near infrared hyperspectral imaging” LINK

“Band Selection for HSI Classification using Binary Constrained Optimization” LINK

“New Approach to the Old Challenge of Free Flap Monitoring—Hyperspectral Imaging Outperforms Clinical Assessment by Earlier Detection of Perfusion Failure” LINK

Spectral Imaging

“Machine learning and hyper spectral imaging: multi spectral endoscopy in the gastro intestinal tract towards hyper spectral endoscopy” LINK

Chemometrics and Machine Learning

“… residual extreme learning machine (PLSRR-ELM) calibration algorithm applied in fast determination of gasoline octane number with near-infrared spectroscopy” LINK

“Recognition of authentic or false blood based on NIR spectroscopy and PCA-WNN-PSO algorithm” LINK


“Comparison of PLS and SVM models for soil organic matter and particle size using vis-NIR spectral libraries” LINK

“Multivariate Calibration of Concentrations of C, Mn, Si, Cr, Ni, and Cu in Low-Alloy Steels from Raw Low-Resolution Spectra Obtained By Laser-Induced Breakdown Spectroscopy” LINK

Optics for Spectroscopy

“Foam Flows in Turbulent Liquid Exfoliation of Layered Materials and Implications for Graphene Production and Inline Characterisation” LINK

“Chemical Engineering of Cu-Sn Disordered Network Metamaterials” LINK

“High-Performance Waveguide-Integrated Bi<sub>2</sub>O<sub>2</sub>Se Photodetector for Si Photonic Integrated Circuits” LINK

Equipment for Spectroscopy

“Electrical and Mechanical Properties of Intrinsically Flexible and Stretchable PEDOT Polymers for Thermotherapy” LINK

“Application of hand-held near-infrared and Raman spectrometers in surface treatment authentication of cork stoppers” LINK

Process Control and NIR Sensors

“Dry Powder Mixing Is Feasible in Continuous Twin Screw Extruder: Towards Lean Extrusion Process for Oral Solid Dosage Manufacturing” | LINK

“Manipulating electroluminochromism behavior of viologen substituted iridium(III) complexes through ligand engineering for information display and encryption” LINK

Environment NIR-Spectroscopy Application

“Remote Sensing : Estimating Vertical Distribution of Leaf Water Content within Wheat Canopies after Head Emergence” LINK

Agriculture NIR-Spectroscopy Usage

“Towards ecological intensification of agriculture: from management to soil bacterial and nitrogen-cycling communities” LINK

“Er: YAG Laser Cleaning of Painted Surfaces: Functional Considerations to Improve Efficacy and Reduce Side Effects” LINK

“Agronomy : Evaluation of Metabolomic Profile and Growth of Moringa oleifera L. Cultivated with Vermicompost under Different Soil Types” LINK

“High-throughput phenotyping of cool-season crops using non-invasive sensing techniques” LINK

Forestry and Wood Industry NIR Usage

“Polymers : Passive Fire Protection of Taeda pine Wood by Using Starch-Based Surface Coatings” LINK

Food & Feed Industry NIR Usage

“Foods : Microbiological Quality Assessment of Chicken Thigh Fillets Using Spectroscopic Sensors and Multivariate Data Analysis” LINK

“The potential to increase beef production in tropical Nth Australia by including Desmanthus cv JCU 2 in a Buffel grass (Cenchrus ciliaris) dominant pasture” LINK

Pharma Industry NIR Usage

“Spectroscopic characteristics of Xeloda chemodrug” | LINK

Laboratory and NIR-Spectroscopy

“Potential of laboratory hyperspectral data for in-field detection of Phytophthora infestans on potato” LINK


“Beam test of carbon ion production for development of new compact ECR ion source for multi ion therapy” LINK

“Silver Peroxide Nanoparticles for Combined Antibacterial Sonodynamic and Photothermal Therapy” | LINK

“Splanchnic oxygen saturation during reoxygenation with 21% or 100% O2 in newborn piglets” | LINK

NIR Calibration Service explained

Our Service is different

  • We build the optimal quantitative prediction models for your NIR analytical needs (No need for mathematical/statistical model building software usage at your site).
  • The NIR-Predictor software and the calibration models are at your site. No internet connection needed to our service. You can do unlimited predictions, that allows fast measurement cycles with no extra cost (Not payed per prediction).
  • You own your NIR + Lab data and the calibrations. You can have access to the detailed Calibration Report with all the settings and statistics (No Black-Box Models).

Get NIR Calibrations

Get NIR Calibrations - Workflow
Your 4 steps to the applicable NIR calibration:
  1. Download free NIR-Predictor here
  2. Combine your NIR-Spectra with Lab-Reference values, see Video for 2. and 3. (manual)
  3. Create a Calibration Request and sent it to info@CalibrationModel.com (CM)
  4. After processing you will get a link to the Web Shop to download the calibrations.

Use NIR Calibrations

Use NIR Calibrations Workflow
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In other words

Calibration Model simplifies the process of training machine learning models for NIRS data while providing an opportunity to trying different algorithms and applied near-infrared spectroscopy (NIRS) knowledge. It’s more than an AutoML platform, it’s a full service where you can download the optimal model and its describing Calibration Report that provide insights into the data preparation, feature engineering, model training, and hyperparameter tuning.

Start Calibrate

Spectroscopy and Chemometrics News Weekly #50, 2019


Total cost of ownership (TCO) of NIR-Spectroscopy Systems in the Age of Digitalization – Compare Operating Costs of NIRS LINK

Spectroscopy and Chemometrics News Weekly 49, 2019 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 49, 2019 | NIRS NIR Spektroskopie MachineLearning Spektrometer Sensor Nahinfrarot LaborAnalytik Analysengeräte Analysentechnik Analysemethode Labor Nahinfrarotspektroskopie Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 49, 2019 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem prediction models LINK

This week’s NIR news Weekly is sponsored by Your-Company-Name-Here – NIR-spectrometers. Check out their product page … link

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

Near Infrared

” Raman Spectroscopy and NIR Spectroscopy as Possible AID in Localisation of Solitary Pulmonary Nodules” LINK

NIR spectroscopy has potential for rapid on farm analysis of slurry nutrient content. Wouter Saeys, IFSConf LINK

“Modeling for SSC and Firmness Detection of Persimmon Based on NIR Hyperspectral Imaging by Sample Partitioning and Variables Selection” LINK

” Application of the NIR Spectroscopy in the Researches of Orthopedics Diseases” LINK

“FT-NIR による油脂の迅速な品質管理” LINK

“Accuracy improvement of quantitative analysis in VIS-NIR spectroscopy using the GKF-WTEF algorithm.” LINK

“Rapid determination of the content of digestible energy and metabolizable energy in sorghum fed to growing pigs by near-infrared reflectance spectroscopy.” LINK

“Characterization of the Processing Conditions upon Textural Profile Analysis (TPA) Parameters of Processed Cheese Using Near-Infrared Hyperspectral Imaging” LINK

“Total aromatics of diesel fuels analysis by deep learning and near-infrared spectroscopy” LINK

“Rapid Assessment of Soil Quality Indices Using Infrared Reflectance Spectroscopy” LINK

“Quantitative Determination of the Fiber Components in Textiles by Near-Infrared Spectroscopy and Extreme Learning Machine” LINK

“Non-Destructive Method for Predicting Sapodilla Fruit Quality Using Near Infrared Spectroscopy” LINK

“Qualitative analysis for sweetness classification of longan by near infrared hyperspectral imaging” LINK


“Hyperspectral Characteristics of Coastal Saline Soil with Visible/near Infrared Spectroscopy” LINK

“Monitoring Soil Surface Mineralogy at Different Moisture Conditions Using Visible Near-Infrared Spectroscopy Data” LINK

“Near infrared spectroscopy for assessing mechanical properties of Castanea sativa wood samples” Modulus of elasticity LINK

” Development of near-infrared spectroscopic sensing system for online real-time monitoring of milk quality during milking” LINK

” Advances in Near-Infrared Spectroscopy and Related Computational Methods” LINK

“Morphological, Physicochemical and FTIR Spectroscopic Properties of Bee Pollen Loads from Different Botanical Origin” LINK

“Fourier transform infrared imaging and quantitative analysis of pre-treated wood fibers: A comparison between partial least squares and multivariate curve resolution with alternating least squares methods in a case study” LINK

“Antioxidant Activity of Blueberry (Vaccinium spp.) Cultivar Leaves: Differences Across the Vegetative Stage and the Application of Near Infrared Spectroscopy.” LINK


“Development of Simplified Models for Nondestructive Testing of Rice with Husk Starch Content Using Hyperspectral Imaging Technology” LINK

Spectral Imaging

“Model for estimation of total nitrogen content in sandalwood leaves based on nonlinear mixed effects and dummy variables using multispectral images” LINK

“Sources of Variation in Assessing Canopy Reflectance of Processing Tomato by Means of Multispectral Radiometry” LINK


“Sampling for spectroscopic analysis: consequences for multivariate calibration” LINK

“Combination of hyperspectral sensing images and chemometrics for measuring tensile strength indices of organic plastic sheeting in the field” LINK

” Comparison of prediction power of three multivariate calibrations for estimation of leaf anthocyanin content with visible spectroscopy in Prunus cerasifera” LINK

” Prediction of quality parameters of food residues using NIR spectroscopy and PLS models based on proximate analysis” LINK

“Pre-processing spectroscopic data: for good or ill?” LINK

Process Control

“Optimization of pickled herring production-Approaches for process and quality control-DTU Orbit (26/09/2019)” LINK


“Response surface methodology for optimizing LIBS testing parameters: A case to conduct the elemental contents analysis in soil” LINK


“Rapid detection of cAMP content in red jujube using near-infrared spectroscopy” LINK

“Rapid identification of pathogenic bacteria using Raman spectroscopy and deep learning.” LINK


“Determination of Carvacrol Content in Alaska Yellow Cedar (Callitropsis nootkatensis) Extractives” LINK

Spectroscopy and Chemometrics News Weekly #43, 2019


Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 42, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse Labor LINK

Spectroscopy and Chemometrics News Weekly 42, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality Checking LINK

Spettroscopia e Chemiometria Weekly News 42, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem nearinfrared facility LINK

This week’s NIR news Weekly is sponsored by YourCompanyNameHere – BestNIRinstruments. Check out their product page … link

Holen Sie sich die Chemometrie und Spektroskopie Nachrichten in Echtzeit auf Twitter @ CalibModel


“Chocolate Quality Assessment Based on Chemical Fingerprinting Using Near Infra-red and Machine Learning Modeling.” LINK

“Measurement of quality parameters of sugar beet juices using near-infrared spectroscopy and chemometrics” LINK

“Discriminating geographic origin of sesame oils and determining lignans by near-infrared spectroscopy combined with chemometric methods” LINK

“A new calibration model transferring strategy maintaining the predictive abilities of NIR multivariate calibration model applied in different batches process of extraction” LINK

“Rapid determination of moisture content in compound fertilizer using visible and near infrared spectroscopy combined with chemometrics” LINK

“Near-infrared spectroscopic identification and quantification of active pharmaceutical ingredients in closed capsules: a feasibility study for pediatric doses” LINK

“Classification of amino resins and formaldehyde near infrared spectra using K-nearest neighbors” LINK

“Rapid Identification and Quality Evaluation of Medicinal Centipedes in China Using Near-Infrared Spectroscopy Integrated with Support Vector Machine Algorithm” LINK

“化学计量学方法应用于近红外光谱法测定混合炸药中 TNT 含量” “Application of Chemometrics to NIRS Determination of TNT in Composite Explosive ” LINK

“Klasifikasi Jenis Tepung Berdasarkan Kandungan Protein Menggunakan Near Infrared Spectroscopy (NIR) dan Principal Component Analysis (PCA)” LINK

“Changes in methylxanthines and flavanols during cocoa powder processing and their quantification by near-infrared spectroscopy” LINK

Near Infrared

“Control and Monitoring of Milk Renneting Using FT-NIR Spectroscopy as a Process Analytical Technology Tool.” LINK

“In vivo photoprotection mechanisms observed from leaf spectral absorbance changes showing VIS-NIR slow-induced conformational pigment bed changes” LINK

“Rapid and nondestructive fraud detection of palm oil adulteration with Sudan dyes using portable NIR spectroscopic techniques” LINK

“Ferramentas de análise multivariada associadas as espectroscopias NIR e 1H-NMR na avaliação de cafés comerciais” LINK

New Sampling Column: Application of Theory of Sampling principles for real-time monitoring of pharmaceutical powder blends by near infrared spectroscopy | NIR spectroscopy pharamaceutical powder LINK

“Near Infrared Spectroscopy technology for prediction of chemical composition of natural fresh pastures” NIR NIRS LINK


“Near-infrared fieldoscopy of water” LINK

“Comparative study and optimization of near-infrared diffuse transmission of rice amylose” LINK

“Application of Theory of Sampling principles for real-time monitoring of pharmaceutical powder blends by near infrared spectroscopy” LINK

“Evaluation of the Molecular State of Piperine in Cyclodextrin Complexes by Near-Infrared Spectroscopy and Solid-State Fluorescence Measurements” LINK


“Liquid crystal fourier transform imaging spectrometer” handheld imaging device medical diagnostic system LINK


” Prediction of soil available water-holding capacity from visible near-infrared reflectance spectra” LINK

“Measurement of the Water Content in Semi-solid Formulations Used to Treat Pressure Ulcers and Evaluation of Their Water Absorption Characteristics” LINK


” Using FT-NIR Calibration to Determine Soybean Meal Amount in Concentrated Feed Ration Mixtures for Laying Hens” LINK

Food & Feed

“Recent advances in micro-level experimental investigation in food drying technology” LINK

“Advances in Noninvasive Food Analysis” LINK


“Respuesta al riego y abonado nitrogenado del cultivo de la patata (Solanum tuberosum L.) variedad Spunta” LINK


What type of NIR-Spectrometer would you buy? NIRS Spectroscopy Instrument Sensor SmartSensor NirDevice LabEquipment NewLaboratory LabPlanning laboratoryequipment labware LabTools ⚗️ LINK

What is more frequently used in your NIR-Spectroscopy work? NIRS Lab facility QC QA food feed LINK


“Opto-structural and surface properties of silkworm-like nickel oxide thin films” LINK

“药物制剂和原料药近红外光谱分析方法的研究” LINK


Start Calibrate – NIR Quick Guide

More Details

Quick Start NIR Workflow: step by step

1. Check if your NIR-Device Data Format is directly supported (anyway you can convert to JCAMP) : NIR-Predictor supported Spectral Data File Formats

2. Download the free NIR-Predictor Software that contains demo data so you can play with it to see if it is the way you want analyse your NIR spectra (no registration needed) : NIR-Predictor Download

3. With your “NIR device” measurement software:

  • measure samples with NIR, that gets you spectra files,
  • label them with a proper sample name, so you know which is which,
  • and determine quantitative reference values by Laboratory reference method.
  • at least 60 samples with different contents is needed for a minimal calibration.
  • NIR-Predictor helps to create a template file (.csv) to enter the Lab values.

4. Creating your own Calibrations with NIR-Predictor to combine your NIR and Lab data for a calibration request : watch Video read Manual