Spectroscopy and Chemometrics News Weekly #1, 2020


Five Mistakes to avoid on Digitalization in NIR-Spectroscopy – that Lab Managers, Executives and CEOs must know! NIRSpectroscopy NIRS Sensors NearInfrared Analyzers DigitalTransformation QualityControl foodtech machinelearning AI datascience LINK

SAFE COST IN MAINTAINING NIR-SPECTROSCOPY METHODS | NIRSpectroscopy NIRS Spectroscopy DigitalTransformation Analysis Lab Laboratory Application Quantitative Analysis Methods Measurements Analytical Parameters Spectrometer Quality Accuracy LINK

Do you develop NIR / NIRS calibrations by yourself? Can you sell it? No? Buy it! Digitalization LabManager LabAutomation CEO Digitalisation Spectroscopy AutoML LowCost lowerCost SaveMoney SaveTime Efficiency Effectivity LINK

5 Fehler, die es bei der Digitalisierung in der NIR-Spektroskopie zu vermeiden gilt – das müssen Labormanager, Führungskräfte und CEOs wissen! NIRSpectroscopy NIRS Sensor NearInfrared Analyzers DigitalTransformation foodtech machinelearning LINK

Spectroscopy & Chemometrics News Weekly 52, 2019 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Food Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality Check LINK

Spectroscopy & Chemometrics News Weekly 51, 2019 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory AI Software IoT Sensors QA QC Testing Quality 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

“Estimation and classification of popping expansion capacity in popcorn breeding programs using NIR spectroscopy” LINK

“Simultaneous detection of quality and safety in spinach plants using a new generation of NIRS sensors” LINK

“Identification of Genuine and Adulterated Pinellia ternata by Mid-Infrared (MIR) and Near-Infrared (NIR) Spectroscopy with Partial Least Squares – Discriminant …” LINK

“Monitoring coffee roasting cracks and predicting with in situ near-infrared spectroscopy” LINK

“Assessment of a soil fertility index using visible and near-infrared spectroscopy in the rice paddy region of southern China” LINK

“Conversion of the Felixton Mill laboratory from conventional to NIRS analysis.” LINK

“Automatic cancer discrimination based on near-infrared spectrum and class-modeling technique” LINK

“Food powders classification using handheld Near-Infrared Spectroscopy and Support Vector Machine” LINK

“Development and validation of a method for separation of pregabalin and gabapentin capsules using Near Infrared hyperspectral imaging” LINK

“Field-resolved infrared spectroscopy of biological systems” Nature LINK

“Infrared spectroscopy finally sees the light” nature LINK

“Journal Highlight: Estimation of protein and fatty acid composition in shellintact cottonseed by near Infrared reflectance spectroscopy” LINK

” Visible/near-infrared Spectroscopy as a Novel Technology for Nondestructive Detection of Escherichia coli ATCC 8739 in Lettuce Samples” LINK

“The model updating based on near infrared spectroscopy for the sex identification of silkworm pupae from different varieties by a semi-supervised learning with pre …” LINK

“… Study on the Determination of ppm-Level Concentration of Histamine in Tuna Fish Using a Dry Extract System for Infrared Coupled with Near-Infrared Spectroscopy” LINK


“Transmission Raman Spectroscopic Quantification of Active Pharmaceutical Ingredient in Coated Tablets of Hot-Melt Extruded Amorphous Solid Dispersion” LINK


“Plastic waste monitoring and recycling by hyperspectral imaging technology” LINK

“Comparison of Ink Classification Capabilities of Classic Hyperspectral Similarity Features” LINK



“Development of Partial Least Square (PLS) Prediction Model to Measure the Ripeness of Oil Palm Fresh Fruit Bunch (FFB) by Using NIR Spectroscopy” LINK


“Bombs and cocaine: detecting nefarious nitrogen sources using remote sensing and machine learning” LINK


“Laboratory-based hyperspectral image analysis for the classification of soil texture” LINK

“Research on simultaneous detection of SSC and FI of blueberry based on hyperspectral imaging combined MS-SPA” LINK

“Polymers, Vol. 12, Pages 78: Insight into the Intermolecular Interaction and Free Radical Polymerizability of Methacrylates in Supercritical Carbon Dioxide” LINK

“Optimizing the procedure of grain nutrient predictions in barley via hyperspectral imaging.” LINK


“绿泥石矿物近红外光谱吸收谱带的位移机理与控制机制研究” LINK

“Spektroskopie – Unverwechselbarer molekularer Fingerabdruck” LINK

NIR Spectral analysis software : Spectra Files with drag&drop to NIR-Predictor to get prediction results in a storeable and printable report.

Multiple spectra are predicted in one step, a simple drag&drop with a spectra file.

Spectral file format is automatically detected and loaded.

The calibrations that fit to the spectra are automatically chosen for prediction (see video part 2 for assigning individual calibrations to a customized application)

Use raw spectra data to predict because spectral pre-processing is automatically applied before prediction.

Prediction result report shows visual histogram overview of the results (the amount of data per property range).

Each sample spectrum is listed in detailed result and outlier status.

Reports are stored automatically and can individually viewed later.

Start Calibrate

Spectroscopy and Chemometrics News Weekly #46, 2019


Use Calibration Model for your customized NIR Applications. Start Optimizing now! | NIRS Spectroscopy QAQC quality LINK

Pro Tip: NIR Calibration is the Key to Accurate NIRS Measurement LINK

Spectroscopy and Chemometrics News Weekly 45, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Analysis Lab Labs Laboratories Laboratory Sensors QA QC Testing Quality Checking MachineLearning ML Software LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 45, 2019 | NIRS NIR Spektroskopie Spektrometer Sensor Nahinfrarot Analytik Lab Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse laboratoryequipment ML Software LINK

Spettroscopia e Chemiometria Weekly News 45, 2019 | NIRS NIR Spettroscopia Chemiometria 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-analyzer. Check out their product page … link

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


“Comparison of Multivariate Regression Models Based on Water- and Carbohydrate-Related Spectral Regions in the Near-Infrared for Aqueous Solutions of Glucose.” LINK


“Robust Fourier transformed infrared spectroscopy coupled with multivariate methods for detection and quantification of urea adulteration in fresh milk samples” LINK

“Comparative Analysis of Non-Destructive Prediction Model of Soluble Solids Content for Malus micromalus Makino Based on Near-Infrared Spectroscopy” LINK

“Determination of SSC in pears by establishing the multi-cultivar models based on visible-NIR spectroscopy” LINK

“Chemometrics-assisted calibration transfer strategy for determination of three agrochemicals in environmental samples: Solving signal variation and maintaining second-order advantage” LINK

“Semi-Supervised Learning in Multivariate Calibration” LINK

“Assessing heavy metal concentrations in earth-cumulic-orthic-anthrosols soils using Vis-NIR spectroscopy transform coupled with chemometrics.” LINK

Near Infrared

“以近紅外光技術量測葡萄之花青素含量” “Evaluation of Anthocyanin Contents in Grapes Using NIR Spectroscopy” LINK


“Improvement of proximate data and calorific value assessment of bamboo through near infrared wood chips acquisition” LINK

“Effect of peeling and point of spectral recording on sucrose determination in sugar beet root using near infrared spectroscopy” sugarbeet LINK


“Raman Spectral Analysis for Non-invasive Detection of External and Internal Parameters of Fake Eggs” LINK


“Investigation into crystal size effect on sodium chloride uptake and water activity of pork meat using hyperspectral imaging” LINK

“Detection of the Chemical Agents Based on Hyperspectral Data Analysis” LINK


“Performance of optimized hyperspectral reflectance indices and partial least squares regression for estimating the chlorophyll fluorescence and grain yield of wheat …” LINK

“Prediction of Soil Nutrient Contents Using Visible and Near-Infrared Reflectance Spectroscopy” LINK

“Detection of viability of soybean seed based on fluorescence hyperspectra and CARS-SVM-AdaBoost model” LINK


“Laser irradiation behavior of plasma-sprayed tantalum oxide coatings” LINK

“On the Way to Efficient Analytical Measurements: The Future of Robot-Based Measurements” LINK

“Identification of Cannabis sativa L. (hemp) Retailers by Means of Multivariate Analysis of Cannabinoids” LINK

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

NIR-Predictor – Frequently Asked Questions (FAQ)

NIR-Predictor – FAQ

Please also refer to the NIR-Predictor – Manual and check the Hints and Notes.

How to Configure / Load / Import / Activate / Setup / Use the Calibrations (*.cm) in NIR-Predictor?

Chapter “Configure the Calibrations for prediction usage” – NIR-Predictor – Manual

Do you have a calibration file for XY ?

We create custom calibrations out of your NIR + Lab measurements of XY.
We do not sell off-the-shelf calibrations.

I have downloaded the software but can’t see it?

Please note, that the download time will be very short, because of the small file size.
Check your browser’s download folder. The download is the file “NIR-PredictorVx.y.zip”

Why a .zip and no installer (Setup.exe) ?

Because a .zip deploy keeps it simple for all:

  • easy : no Administrator rights needed to install, delete it to uninstall
  • harmless : no system changes during setup
  • transparency : you see what you get

Is there a command line (CLI) version of NIR-Predictor ?

If you want to customize it in all details, our OEM API for NIR-instrument-software (White-Label) integration gives you full access. If you are an NIR-Vendor (or similar) please contact us via email info@CalibrationModel.com

The free NIR-Predictor does not create a model, what is wrong ?

As the name says, the NIR-Predictor just predicts NIR data with a model. To create a model you need to send your data to the CalibrationModel service, after development process you get an email with a link to the calibration where it can be purchased and downloaded.

Why does the creation of the PropertyFile.txt take so long with hundrets of spectra files?

It normally takes only 1-10 seconds not minutes.
Make sure that the spectra data files are stored locally on your main drive
and not on a cloud-drive or network storage or slow USB thumb drive or SD-Card.

Is there a way to use converted ASCII spectrum data to be used in NIR-Predictor?

Yes, this is the simplest ASCII CSV file format the NIR-Predictor supports.
And there are other formats supported.

Can you convert old calibration data from vendor A to be integrated to our new vendor B NIRS calibration data in our instrument?

No, we don’t do model or spectra conversion / transformation (aka model transfer).
We build optimized models with wavelength compatible data.

Does NIR-Predictor contain any malware, spyware or adware?

No, NIR-Predictor does not contain any malware, spyware or adware.

How to copy the prediction results from the table in the browser?

Copy selected columns from the table.
By holding down the Ctrl key, rectangular areas in the table can be selected with the mouse and copied to the clipboard with Ctrl+C and then copied to a spreadsheet program with Ctrl+V.

Will an expired calibration still work?

No. Until you extend the usage time.
The expired calibration file will be moved to the CalibrationExpired folder on the next start of NIR-Predictor or “Search and load Calibrations” menu function.

Selected Calibration files from the folder CalibrationExpired can be send to info@CalibrationModel.com with your Request file (.req) files for extending their usage time.

There is the possibility to get a perpetual usage, which means their is no expiration (valid until 2050).

That way you can get the time extended calibration back, that behaves exactly as the one before with extended usage time.

What does the calibration Expiration date mean exactly on the Prediction Report?

The Expiration date, it is the final day when the calibration will be valid (similar to credit cards).

What does the (number) in brackets after the [range] mean?

During the creation of a Calibration Request the NIR-Predictor shows a message containing
” ‘Prop1’ / “Quantitative [1.40 – 2.90] (154) ”
here 154 is the number of unique values in the property range.

How long does it take to create of the property file and calibration request file from 500 spectra files?

Use a local folder on your computer (not a network drive) for your spectra files then the property file and the calibration request file is created in around 1-3 seconds. (measured on a system with SSD drive, Intel i7, 2.4 GHz)

I tried to create the calibration request and got the error message: The number of Property Values of all spectra are different?

Use the generated PropertiesBySpectra (Note: Spectra not Sample) template file.
Do not reformat the generated template file, just fill in the Property values and save as Text CSV (*.csv) file (not as Excel file “.xlsx”).

Are you able to create the calibration if we only have 20 spectra?

To create a reliable quantitative calibration you need measured spectra of at least 48..60 (more is better) different samples with different Lab-values in the required measuring range!
The NIR-Predictor will check for that automatically.

Same sample measured multiple times (replicate measurements), how to enter the Lab-value only once in Property file?

Use the created PropertiesBySample template (not the PropertiesBySpectra).

Different samples with exact the same Lab-value, how to enter the Lab-Values?

Entering the Lab-values into the generated PropertiesBySpectra template the NIR-Predictor detects them as the same Sample and as a result we have too less different values to build a calibration. But in my case these are different samples with exact the same Lab-value, how to do?

You have to cheat a little bit to make NIR-Predictor do not detect same sample as measured multiple times. This is because most NIR users do replicate measurements on the same sample and NIR-Predictor looks for that. In PropertiesBySpectra modify the values a little bit to make them different, e.g.

Is the free NIR-Predictor software you provide for anyone to download and use?

Yes, if downloaded directly from our homepage by the user.
See also Software License Agreement

What is an Outlier?

The spectrum is an outlier to the model, if the spectrum is not similar with the spectra and lab-values the model is built with.

The default setting in NIR-Predictor Menu > “Report with Simplified Outlier Symbols”
is ON, that will show only the worst case instead of all combinations to have a simplified minimal information.
if OFF, that will show the combinations (e.g. “XO=” or “XO” or “O=” or “X=”), which is more informative for analyzing problem cases.
See also manual chapter Outliers.

If something is wrong, please tell us

Spectroscopy and Chemometrics News Weekly #4, 2019


“Digitalization meets NIR Spectroscopy Prediction Modelling” NIRS PredictiveAnalytics GDPR DSGVO LINK

How to Develop Near-Infrared Spectroscopy Calibrations in the 21st Century? | near-infra-red LINK

Improve Accuracy of fast Nondestructive NIR-Analysis with Optimal Calibration | Feed ag Lab NIRS pauto QAQC LINK

Spectroscopy and Chemometrics News Weekly 3, 2019 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Spectrometric Analytical Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 3, 2019 | NIRS NIR Spektroskopie Chemometrie Proben Analyse Spektrometer Spektral Sensor Nahinfrarot Analysengeräte Analysentechnik Analysemethode Analyzer Nahinfrarotspektroskopie LINK

Spettroscopia e Chemiometria Weekly News 3, 2019 | NIRS Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Sensore Attrezzatura analitica LINK

Use Calibration Model for your customized NIRS Applications. Start Optimizing | quantitative Analytical NIR Spectroscopy QAQC quality LINK

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


“Partial Least Squares (PLS) Integrated Fourier Transform Infrared (FTIR) Approach for Prediction of Moisture in Transformer Oil and Lubricating Oil” LINK

“Metabolic Profiling of Nine Mentha Species and Prediction of Their Antioxidant Properties Using Chemometrics” LINK

“A Vis-NIR Spectral Library to Predict Clay in Australian Cotton Growing WSoil” LINK

“Tracing Geographical Origins of Teas Based on FT-NIR Spectroscopy: Introduction of Model Updating and Imbalanced Data Handling Approaches” LINK

“Simultaneous Recognition of Species, Quality Grades, and Multivariate Calibration of Antioxidant Activities for 12 Famous Green Teas Using Mid-and Near-Infrared Spectroscopy Coupled with Chemometrics” LINK

“How qualitative spectral information can improve soil profile classification?” LINK

New JSI Paper: Application of hyperspectral imaging and chemometrics for classifying plastics with brominated flame retardants. wasterecycling, plasticsrecycling, NIR hyperspectral imaging, polymer, flameretardants, hierarchicalclassification LINK

How MachineLearning Works [INFOGRAPHICS] by | Read more here: | ML DL DeepLearning DataMining Cloud AI ArtificialIntelligence Algorithms MachineIntelligence RT Cc: LINK

“Nocturnal Hypoglycemic Alarm Based on Near-Infrared Spectroscopy: In Vivo Studies with a Rat Animal Model” LINK

“Generalized two-dimensional correlation NIR spectroscopy analysis of the structures on n-propanol and n-butanol” LINK

“Simultaneous Determination of Several Fiber Contents in Blended Fabrics by Near-Infrared Spectroscopy and Multivariate Calibration” LINK

“Classification of Frozen Corn Seeds Using Hyperspectral VIS/NIR Reflectence Imaging.” LINK

“Discrimination of Chinese Liquors Based on Electronic Nose and Fuzzy Discriminant Principal Component Analysis” Foods LINK

“Ripeness Prediction of Postharvest Kiwifruit Using a MOS E-Nose Combined with Chemometrics” Sensors LINK

Near Infrared

“The application of FTNIRS for the detection of bruises and the prediction of rot susceptibility of Hass avocado fruit” LINK

“Non-destructive determination of vitamin C and lycopene contents of intact cv. Newton tomatoes using NIR spectroscopy” LINK

DLP technology enables high-power industrial and 3D printing systems using near-infrared wavelengths. LINK

“Exploring brain functions in autism spectrum disorder: A systematic review on functional near-infrared spectroscopy (fNIRS) studies.” LINK

Mikroplastik in Böden schnell und genau nachweisen: Mit NIR-Sprektroskopie. Was das ist und wie das geht? Steht im PaperdesMonats Umwelt => LINK


“Near infrared spectroscopy in the supply chain monitoring of Annurca apple” LINK

“Effects of mechanical stretching, desorption and isotope exchange on deuterated eucalypt wood studied by near infrared spectroscopy” LINK

“In-line monitoring of Ibuprofen during and after tablet compression using near-infrared spectroscopy.” LINK

“Breakthrough potential in near-infrared spectroscopy: spectra simulation. A review of recent developments” LINK

“Application of visible-near infrared spectroscopy to evaluate the quality of button mushrooms” LINK

“Application of infrared spectroscopy as Process Analytics Technology (PAT) approach in biodiesel production process utilizing Multivariate Curve Resolution Alternative Least Square (MCR-ALS)” LINK


“Applications of Raman spectroscopic techniques for quality and safety evaluation of milk: A review of recent developments.” LINK


“Contactless In Situ Electrical Characterization Method of Printed Electronic Devices with Terahertz Spectroscopy” Sensors LINK


Defects in photovoltaic solar cells reduce their efficiency. NIR hyperspectral imaging reveals information on crystal imperfections in a recent paper in JSI-Journal of Spectral Imaging | hyperspectral imaging photovoltaic solarenergy LINK


How AI Will Define New Industries: by DataScience MachineLearning BigData Automation FutureOfWork DigitalTransformation “Accelerating the pace of scientific discovery may be the most important societal use of AI” LINK

13 Common Mistakes Amateur Data Scientists Make and How to Avoid Them [Infographic] | v/ DataScience AI MachineLearning BigData Analytics LINK

“Could the reliability of classical descriptors of fruit quality be influenced by irrigation and cold storage? The case of mango, a climacteric fruit” LINK


“Characterization of a Robust 3D- and Inkjet-Printed Capacitive Position Sensor for a Spectrometer Application” Sensors LINK

“In vivo and in vitro application of near-infrared fiber optic probe for Ehrlich carcinoma distinction: Towards the development of real-time tumor margins assessment tool” LINK


“Composition of Plastic Fractions in Waste Streams: Toward More Efficient Recycling and Utilization” Polymers LINK


“Rapid Measurement of Soybean Seed Viability Using Kernel-Based Multispectral Image Analysis” Sensors LINK

“Rapid evaluation of soil fertility in tea plantation based on near-infrared spectroscopy” LINK


“NearInfrared Spectroscopy in Laboratory and Process Analysis” LINK

What users of NIR Analyzers and NIR Analysis must know. howto automate KnowledgeWork DigitalTransformation NIRS Spectroscopy Lab LabManagement QAQC laboratory LabTesting LabEfficiency LabResults LaboratorySoftware LINK


“近红外光谱技术快速测定三七水分和醇溶性浸出物” LINK

“We analyzed 16,625 papers to figure out where AI is headed next” LINK

“The Hemodynamic changes during cupping therapy monitored by using an optical sensor embedded cup” LINK

“无创血红蛋白监测在急诊患者中的应用研究” 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


New: NIR-Predictor V2.6 with new features

The new Version of the free NIR-Predictor
supports GRAMS .SPC, CSV, JCAMP and multiple native file formats
of miniature, mobile and desktop spectrometers
get your spectra analyced as easy as Drag’n’Drop.

Spectra Plots and Histograms on the Prediction Report
  • NIR-Predictor is an easy to use NIR software for all NIR devices
    to produce quantitative results out of NIR data.

  • CalibrationModel Service provides development of
    customized calibrations out of NIR and Lab data.

  • It allows to use NIR with your own customized
    models without the need of Chemometric Software!

  • We do the Machine Leraning for your NIR-Spectrometer
    and with the free NIR-Predictor you are
    able to analyze new measured samples.

  • For NIR-Vendors we also offer the
    Software Development Kit (SDK) for OEM Predictor use
    via the Application Programming Interface (API).
    Think of a sencod predictor engine,
    as a second heart in your system.


Key Features of NIR-Predictor

  • Super flexible prediction with automatic file format detection
  • Support for many mobile and desktop NIR Spectrometers file format
  • Application concept allows to group multiple Calibrations together for an Application
  • Prediction Report shows Histogram Charts of the tabulated prediction results
  • Sample based Properties File Creator for combining NIR and Lab reference data
  • Checked creation of a single file Calibration Request

Super flexible prediction

Loads multiple files at once in

  • different file-formats and …
  • different wave-ranges and wave-resolutions and …
  • predicts each spectrum with all compatible calibrations and …
  • merges the results in a report and …
  • saves the report as HTML.

It allows you to

  • comparing measurements
  • compare different calibrations
  • compare different spectrometers,
    carry out your own round-robin amongst the vendors’ instruments.
  • compare different spectra file formats

With no configuration and no special menu command,
just drag & drop your data files.


Properties File Creator

A tool for the NIR-User to create the property file easily. It helps to create a CSV file from the measured spectra files with sample names and properties to edit in Spreadsheet/EXCEL software. Lets you enter Lab-Reference-Values in a sample-based manner, corresponding to your sample spectra for calibration. It contains clever automatic analysis mechanisms of inconsistencies in your raw-data to increase the data quality for calibration. Provides detailed analyzer information for manual data cleanup when needed.

It’s time saving and less error prone because you DON’T need to open each spectrum file separately in an editor and copy the spectral values into a table grid beside the Lab-values.

Properties File Creator saves you from:

  • manually error prone and boring tasks
  • importing multiple data files and combining it’s content manually into a single data file to append the lab reference values (aka properties)
  • programming and writing scripts to transform the data into the shape needed
  • no trouble with data handling of
    • Wavelength / Wavenumber information (x-axis)
    • Absorbance / Reflectance labeling (y-axis)
    • checking compatibility of the raw data before merging
    • Averaging Spectral Intensities of a Sample
    • coping, flipping and transposing rows and colums to get the X-Block and Y-Block data sets ready for calibration modeling
    • limited and error prone table grid functionality

Because it’s all automatic and you can check the results and get the analysis information!

Properties File Creator provides you – a individual template based on your raw-data for combining NIR and Lab-values – analysis and checks for better data quality for calibration

Top 8 Reasons why you should use
Automated NIR Calibration Service

  • No subjective model selection
  • No variation in results and interpretation
  • No overfitting model
  • Better accuracy
  • Better precision
  • Time saving!
  • No software cost (no need for Chemometric software and training)
  • One free prediction software for all your NIR systems

Reduce Total Cost of Ownership (TCO) of your NIR

To be ahead of competitors
  • by not owning a chemometric software
  • by not struggling days with these complicated software
  • by not deep dive into chemometrics theory
It takes significant know-how and continous investment to develop calibrations
  • You need to have the relevant skill sets in your organization.
  • That means salaries (the biggest expense in most organizations)
To get most out of it, start now!
  • use the free NIR-Predictor together with your NIR-Instrument software
  • as an NIR-Vendor, integrate the free NIR-Predictor OEM into your NIR-Instrument software
  • don’t delay time-to-market
Read more about NIR Total cost of ownership (TCO)


About the included Demo-Spectra and Demo-Calibrations

The demo calibrations for the spectrometers from

  • Si-Ware Systems
  • Spectral Engines
  • Texas Instruments

are built with the raw data, thankfully provided from Prof. Heinz W Siesler, from this publication

“Hand-held near-infrared spectrometers:
State-of-the-art instrumentation and practical applications”
Hui Yan, Heinz W Siesler
First Published August 20, 2018 Research Article

The demo calibrations for the FOSS are built with the

ANSIG Kaji Competition 2014 shootout data


Quickstart: NIR-Predictor – Manual

Features and Version History: NIR-Predictor – Release Notes History

Supported NIR Spectra Formats: NIR-Predictor supported Spectral Data File Formats

Frequently Asked Questions: NIR-Predictor – FAQ

WebShop : CalibrationModel WebShop