Spectroscopy and Chemometrics News Weekly #9, 2019

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


Spectroscopy and Chemometrics News Weekly 8, 2019 | NIRS NIR Spectroscopy Chemometrics analysis Spectral Spectrometer Spectrometric Analytical Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 8, 2019 | NIRS NIR Spektroskopie Chemometrie Proben Analyse Spektrometer Spektral Sensor Nahinfrarot Analysengeräte Analysentechnik Analysemethode Analyzer Nahinfrarotspektroskopie LINK

Spettroscopia e Chemiometria Weekly News 8, 2019 | NIRS Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Sensore Attrezzatura analitica LINK


“High-resolution prediction of organic matter concentration with hyperspectral imaging on a sediment core” LINK

“Nondestructive Classification Analysis of Green Coffee Beans by Using Near-Infrared Spectroscopy.” LINK

“Non-destructive prediction of soluble solids and dry matter contents in eight apple cultivars using near-infrared spectroscopy” LINK

“Geographical origin discrimination of wheat kernel and white flour using near-infrared reflectance spectroscopy fingerprinting coupled with chemometrics” LINK

“考虑多种因素的近红外光谱血糖预测模型对比” “Comparison of Multi-Factor-Considered Blood Glucose Prediction Models by Near-Infrared Spectroscopy” LINK

“Rapid identification of soil organic matter level via visible and near-infrared spectroscopy: Effects of two-dimensional correlation coefficient and extreme learning machine.” LINK

“What your breath could reveal about your health” breath analysis disease medical screening profile detect predict LINK

“Near Infrared (NIR) spectroscopy-based classification for the authentication of Darjeeling black tea” LINK

“Prediction of the fibre content of sugarcane stalk by direct scanning using visible-shortwave near infrared spectroscopy” LINK

” Two-Dimensional Correlation of Fractional Derivative Spectra in Near-Infrared Region for Analyzing Correlation with Constituent Concentrations” LINK

Near Infrared

“Determination of polyphenols in oats by near-infrared spectroscopy (NIRS) and two-dimensional correlation spectroscopy” LINK

“Determination of curcumin, starch and moisture content in turmeric by Fourier transform near infrared spectroscopy (FT-NIR)” LINK

“Single-Kernel FT-NIR Spectroscopy for Detecting Supersweet Corn (Zea mays L. Saccharata Sturt) Seed Viability with Multivariate Data Analysis” FTNIR LINK



“Feasibility study of a near-infrared absorption sensor for detection of adulterated diesel exhaust fluid (Arla 32)” LINK

“Multiangle near infrared spectroscopy associated with common components and specific weights analysis for in line monitoring” LINK

“Detection of malaria in insectary-reared Anopheles gambiae using near-infrared spectroscopy: Supplementary information” LINK

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


Are we getting closer to hyperspectral imagers in our phones? | hyperspectral imaging LED LINK


“Improving In-Situ Estimation of Soil Profile Properties Using a Multi-Sensor Probe” Sensors LINK

” Comparison of the Performance of Two Vis-NIR Spectrometers in the Prediction of Various Soil Properties” LINK

Process Control

“Realtime diagnostics of the olefin production process” LINK

“Advanced process design and understanding of continuous twin-screw granulation via implementation of in-line process analytical technologies” LINK

“Optimization of the organic fruit and vegetable drying process by using non-destructive techniques” LINK


“Predicting Glyphosate Sorption Across New Zealand Pastoral Soils Using Basic Soil Properties or Vis–NIR Spectroscopy” LINK


“Determining damage levels in wheat caused by Sunn pest (Eurygaster integriceps) using visible and near-infrared spectroscopy” LINK

“Identification of Weed Species and Glyphosate-resistant Weeds Using High Resolution UAS Images” LINK


“Ferrocene-based (photo) redox polymerization under long wavelengths” LINK

“Spectral dimensionality reduction for quantitative analysis of cotton content of blend fabrics” LINK

Automatic Development of NIR-Spectroscopic Chemometric Models as a Service

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You don’t need a Chemometric Software.

Starting at €393.-
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It Enables

  • Quantitative Analysis of Concentrations and Constituents Using NIR Spectroscopy (NIRS is fast, harmless, non-destructive and it’s miniaturized)
  • Chemometric Analysis for NIR-Spectroscopy Made Easy
  • NIR-Calibration Optimization and Running Prediction Models
  • Using NIR-Spectrometer with Calibration Curves/Equations

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Spectroscopy and Chemometrics News Weekly #51, 2018


Customized NIR Calibrations – Increase Your Profit with optimized NIRS Accuracy | Mill Feed Food Process Quality LINK

Do you use Molecular Spectroscopy with Multivariate Regression Models? That will save you development time LINK

Increase Your Profit with optimized NIR Accuracy measure quality control parameters analyze diagnostics LINK

Increase Your Profit with optimized NIRS Accuracy QA QC Food Feed Lab PetCare vitamins LINK

NIR Machine Learning as a Service, a Game Changer for Productivity and Accuracy/Precision! ( NIRS Spectroscopy AI MLaaS ) LINK

Quantitative Analytical NIR Method Development for Quality Control Laboratory & Analytical Laboratories | Food QA QC Quality Control Laboratories LINK

Service for Professional development of NIRS calibration | Near-Infrared-Spectroscopy Testing Lab Laboratories LINK

Service für Professionelle NIR-Methoden Entwicklung (Kalibrierungen) | NIRS Near Infrarot Spektroskopie QAQC LINK

Spectroscopy and Chemometrics News Weekly 50, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors Spectrometry LINK


“Optimal Hyperspectral Characteristics Determination for Winter Wheat Yield Prediction” Remote Sensing LINK

“Quantifying several adulterants of notoginseng powder by near-infrared spectroscopy and multivariate calibration” LINK

“Vis-NIR spectroscopy Combined with Wavelengths Selection by PSO Optimization Algorithm for Simultaneous Determination of Four Quality Parameters and Classification of Soy Sauce” LINK

“Lifting Wavelet Transform De-noising for Model Optimization of Vis-NIR Spectroscopy to Predict Wood Tracheid Length in Trees” Sensors LINK

“Predicting some quality factors of annual ryegrass (Lolium multiflorum lam.) by means of spectral reflectance values.” LINK

Check out the 150+ excellent DeepLearning resources, articles, infographics, and tutorials for DataScientists that are available at | abdsc BigData DataScience AI MachineLearning Algorithms NeuralNetworks LINK

“Computer vision system and near-infrared spectroscopy for identification and classification of chicken with wooden breast, and physicochemical and technological characterization” LINK

Near Infrared

“Near infrared spectroscopy, the skeleton key for bone identification” NIRS LINK

“Inspiring people with process analytical technology” PAT NIRS analytical spectroscopy” LINK

“In Situ Measurement of Soil Carbon with Depth using Near Infrared (NIR) Spectroscopy” LINK

“Quantification of Total Phenolic and Carotenoid Content in Blackberries (Rubus Fructicosus L.) Using Near Infrared Spectroscopy (NIRS) and Multivariate Analysis” LINK


“NIR spectroscopy research in the Ozaki group for the last 30 years” LINK

“Comparison of Analysis Methods for Vigor of Naturally Aged Pepper Seeds using FT-NIR Spectroscopy” LINK

“Do it yourself hyperspectral imager for handheld to airborne operations” | HSI DIY 3dprint cases optics NIR NIRS LINK


“Antioxidant capacity of Camellia japonica cultivars assessed by near- and mid-infrared spectroscopy.” LINK

“SVM Optimization for Brain Tumor Identification Using Infrared Spectroscopic Samples” Sensors LINK

“Development of Technology for Determining Rice Amylose Content using Near-infrared Spectroscopy” LINK

“Application of Smartphone and Cloud Server Technology with Near Infrared Spectroscopy on Sugar Content Measurement” LINK

“Resonant Surface-Enhanced Infrared Spectroscopy (Resonant SEIRA) Using Metal Nanoantennas” LINK

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

“Osram launches Oslon Black SFH 4736 near-infrared LED for smart farming” LINK

“Integration of Independent Component Analysis with Near Infrared Spectroscopy for Evaluation of Tea Quality” LINK


“Tip-Enhanced Raman Spectroscopy: An Emerging Technique for Probing Biology and Electrochemistry at the Nanoscale” LINK

“Exploring Resonance Raman Spectroscopy” LINK

“In-vivo Raman spectroscopy: from basics to applications” LINK


“Spectrometer Design Guide” diffraction grating evaluation diode detector array sensor LINK


“Prediction of Douglas-Fir Lumber Properties: Comparison between a Benchtop Near-Infrared Spectrometer and Hyperspectral Imaging System” Applied Sciences LINK

“Vintage Plotter Turned Fruit Spectrometer” chlorophyll ripeness automated system RaspberryPi SparkFun laboratories LINK

“Low-cost on-chip optical spectrometers have high channel count and signal-to-noise ratio” LINK

“Portable Spectroscopy” handheld miniature smartphone spectrometers LINK

“A Comparison of Portable Infrared Spectrometers, Portable Raman Spectrometers, and Color-Based Field Tests for the On-Scene Analysis of Cocaine” LINK


“Effects of carbon on moisture storage in soils of the Wisconsin Central Sands, USA” LINK

“Precision Livestock Feed Production Using Dynamic Approaches” LINK

Agriculture 4.0: How digital farming is revolutionizing the future of food hyperspectral LINK


“Raw material quality assessment approaches comparison in pectin production” LINK

“Novel Techniques for Evaluating Freshness Quality Attributes of Fish: A Review of Recent Developments” LINK

“Vorreiter für Spektrometer im Briefmarkenformat – Laborpraxis” LINK


“Coherent injection locking of quantum cascade laser frequency combs” LINK

“Novel Laser Technology for Microchip-Size Chemical Sensors” LINK

Spectroscopy and Chemometrics News Weekly #36, 2018


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 LINK

Spectroscopy and Chemometrics News Weekly 35, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 35, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 35, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK


“Classification of Overt and Covert Speech for Near-Infrared Spectroscopy-Based Brain Computer Interface” LINK

“Proof of concept for a model of light reflectance of plastics floating on natural waters” LINK

“Prediction of total carbon, total nitrogen, and pH of organic materials using visible near-infrared reflectance spectroscopy” LINK

“Chemometric Analysis of Cannabinoids: Chemotaxonomy and Domestication Syndrome.” LINK

“Automatic Identification of Cigarette Brand Using Near-Infrared Spectroscopy and Sparse Representation Classification Algorithm.” LINK

“Fourier-transform near infrared spectroscopy and chemometrics for discrimination of cold-pressed oils and determination of their chemical parameters” LINK

“SSC and pH for sweet assessment and maturity classification of harvested cherry fruit based on NIR hyperspectral imaging technology” LINK


“Fast discrimination of the geographical origins of notoginseng by near-infrared spectroscopy and chemometrics.” PLSDA SIMCA LINK

“Non-destructive identification of native egg by near-infrared spectroscopy and data driven-based class-modeling.” LINK

Near Infrared

“Blood-based near-infrared spectroscopy for the rapid low-cost detection of Alzheimer’s disease.” LINK

“The invisible colours protecting birds from overheating – Some Australian birds can control their temperature and avoid overheating by reflecting near-infrared wavelengths of sunlight, regardless of their feather colour” NIR LINK

Spanish research group managed to accurately measure cannabinoids using near infrared spectroscopy, paving the way for cheaper, faster and more accurate testing of cannabinoids! | cannabis labtesting THC CBD CBG CBN spliffseeds cañamo mota LINK

“Simultaneous determination of six main types of lipid-soluble pigments in green tea by visible and near-infrared spectroscopy.” greentea LINK

“Physical barrier type abuse-deterrent formulations: monitoring sintering-induced microstructural changes in polyethylene oxide placebo tablets by near infrared spectroscopy (NIRS)” LINK

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

“Towards on-line monitoring of phenolic content in red wine grapes : A feasibility study.” NIRS winery winemaking LINK

“The potential of near infrared spectroscopy to estimate the content of cannabinoids in Cannabis sativa L.: A comparative study.” LINK


“Safety Analysis of Edible Oil Products via Raman Spectroscopy” LINK


“Terahertz spectroscopy enters the single-molecule regime” LINK


“Compact hyperspectral system captures “5D” images” HSI LINK


“What’s the Purpose of Companies in the Age of AI?” LINK

Process Control

“Mechanisms, performance optimization and new developments in demulsification processes for oil and gas applications.” oilandgas LINK

“Characterizing Drug Product Continuous Manufacturing Residence Time Distributions of Major/Minor Excipient Step Changes using Near Infrared Spectroscopy and Process Parameters.” LINK


“FVI—A Floating Vegetation Index Formed with Three Near-IR Channels in the 1.0–1.24 μm Spectral Range for the Detection of Vegetation Floating over Water Surfaces” LINK

“Infrared spectroscopy estimation methods for water-dissolved carbon and amino sugars in diverse Canadian agricultural soils” LINK


“African agriculture has a lot to gain from increased access to big data” BigDataAnalytics LINK

Food & Feed

“Mixtures of betamethasone butyrate propionate ointments and heparinoid oil-based cream: Physical stability evaluation.” LINK


Each human cell packs 46 chromosomes in its nucleus. For the first time, we resolved their 3D structure in single cells with high spatial resolution. Our Dip-C paper (with and of the X.S.Xie Lab, and ) is now in Science (|). LINK

Spectroscopy and Chemometrics News Weekly #32, 2018

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


“Quantification of active ingredients in Potentilla tormentilla by Raman and infrared spectroscopy.” LINK

“Selecting the Best Machine Learning Algorithm for Your Regression Problem” LINK

New Release via OSA_Optica: Machine Learning Technique Reconstructs Images Passing through a Multimode Fiber. “The new method showed remarkable robustness against environmental instabilities even over long fibers.” Read More: LINK

“Building Reliable Machine Learning Models with Cross-validation” LINK

“Assessing the capability of Fourier transform infrared spectroscopy in tandem with chemometric analysis for predicting poultry meat spoilage” LINK

“Rapid identification and quantification of Panax notoginseng with its adulterants by near infrared spectroscopy combined with chemometrics.” Adulteration LINK

“Quantitative analysis modeling of infrared spectroscopy based on ensemble convolutional neural networks” LINK

“Machine Learning Applied to Near-Infrared Spectra for Chicken Meat Classification” LINK

“Rapid detection of three quality parameters and classification of wine based on Vis-NIR spectroscopy with wavelength selection by ACO and CARS algorithms.” LINK

Near Infrared

“Single-trial NIRS data classification for brain-computer interfaces using graph signal processing.” LINK

“Non-destructive prediction of protein content in wheat using NIRS.” Nondestructive LINK

“Fast authentication of tea tree oil through spectroscopy.” NIRS AnalyticalChemistry LINK

“Real time release testing of tablet content and content uniformity.” | Pharma dosage QualityByDesign QbD NIRS LINK

“Physical Barrier Type Abuse-Deterrent Formulations: Monitoring Sintering-Induced Microstructural Changes in Polyethylene Oxide Placebo Tablets by Near Infrared Spectroscopy (NIRS).” LINK

“Rapid Authentication and Quality Evaluation of Cinnamomum verum Powder Using Near-Infrared Spectroscopy and Multivariate Analyses.” LINK


“New study first to demonstrate a chip-scale broadband optical system that can sense molecules in the mid-infrared” LINK


“An improved method based on a new wavelet transform for overlapped peak detection on spectrum obtained by portable Raman system” LINK


“A small team of student AI coders beats Google’s machine-learning code” LINK

“Machine Learning Technique Reconstructs Images Passing through a Multimode Fiber” LINK


“Are your spectroscopic data FAIR?” – FAIR stands for Findable, Accessible, Interoperable, Reusable. – IUPAC JCAMP-DX 6.0 is coming…. – spectroscopy LINK

Process Control

The key concept of sampling errors – the Theory of Sampling (TOS) – is applied in key industrial sectors (mining, minerals, cement and metals processing). LINK


“Canopy Hyperspectral Sensing of Paddy Fields at the Booting Stage and PLS Regression can Assess Grain Yield” LINK

“Agricultural Applications of Spectroscopy – The basic principle of spectroscopy involves dissecting the light of a specific object into various wavelengths that represent different physical properties of the object, some of which include temperature..” LINK


“ILS: An R package for statistical analysis in Interlaboratory Studies” LINK


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

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

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

How to develop near-infrared spectroscopy calibrations in the 21st Century?

The Problem

Calibration modeling is a complex and very important part of NIR spectroscopy, especially for quantitative analysis. If the model is badly designed the best instrument precision and highest data quality does not help getting good and robust measurement results. And NIR Spectroscopy requires periodically recalibration and validation.

How are NIR models built today?

In a typical usage in industry, a single person is responsible to develop the models (see survey). He or she uses a Chemometric software that has a click-and-wait working process to adjust all the possible settings for the used algorithms in dialogs and wait for calculations and graphics and then to think about the next modeling steps and the time is limited to do so. Do we expect to find the best use-able or optimal model that way? How to develop near-infrared spectroscopy calibrations in the 21st Century?

Our Solution

Why not put all the knowledge a good model builder is using into software and let the machines do the possibilities of calculations and presenting the result? Designing the software that way, that the domain knowledge is built-in, not just only the algorithms for machine learning and make it possible to scale the calculations to multi-core computers and up to cloud servers. Extend the Chemometric Software with the Domain Knowledge and make as much computer power available as needed.

As it was since the beginning

User  → Chemometric Software → one Computer → some results to choose from

==> User’s time needed to click-and-wait for creating results

Our Solution

User → (Domain Knowledge → automatized Chemometric Software) → many Computers → the best models

==> User’s time used to study the best models and reasoning about his product / process

Note that the “Domain Knowledge” here does perfectly support the User’s product and process knowledge to get the things done right and efficient.

Scaling at three layers

  • Knowledge : use the domain knowledge to drive the Chemometric Software
  • Chemometric Software : support many machine learning algorithms and data pre-processings and make it automatic
  • Computer : support multi-core calculations and scale it to the cloud

The hard part in doing this, is of course the aggregation of the needed domain knowledge and transform it into software. The Domain Knowledge for building Chemometric NIR Spectroscopic models is well known and it’s huge and spreads multiple disciplines. Knowledge-driven software for computing helps to find the gold needle in the haystacks. It’s all about scaling that makes it possible. See Proof of Concept.

New possibilities

  • NIR users can get help working more efficient and getting better models.
  • New types of applications for NIR can be discovered.
  • Evaluation of NIR Applications to replace conventional analytical methods.
  • Hopeless calibrations development efforts can be re-started.
  • Higher model accuracy and robustness can be delivered.
  • Automate the experimental data part of your application study.
  • Person independent optimization will show new solutions, because it’s not limited by a single mindset => combining all the aggregated knowledge and its combinations.
  • Software independent optimization will show new solutions, because none of vendor specific limitations and missing algorithms are present => combining all open available algorithms and there permutations.
  • Computing service is included.

Contact us for trial

Your NIR data is modeled by thousands of different useful calibration models and you get the best of them! That was not possible before in such a easy and fast way! See How it works

NIR Calibration Modeling (Part 2)

( to part 1 )

All the below categories are implemented by using multiple different algorithms and formulas which leads to many different calibrations.

Steps in modeling
  • Data Cleaning – (bad data, missing values, duplicate elimination, spectral quality / intensity / noise, input value typing errors, …)
  • Initial Calibration set up – selection of calibration, validation and test samples
  • Wavelengths selection
  • Data preprocessing, pretreatments
  • Method calculation
  • Choosing the number of Principal Components / Latent Variables
  • Validation of calibration model / Statistics of performance – (accuracy, precision, linearity, repeatability, range, distribution, robustness / stability, sensitivity, simplicity, etc.)
  • Outlier examination and removal

The problem of choosing the optimal number of factors to find the optimum between underfitting and overfitting is solved by having multiple methods and protocols implemented leading to multiple calibrations.

The evaluation and the selection of the best calibration is based on many individual statistical values including the most popular RMSEP, SEP, Bias, SEC, R2 and PCs etc.

Results and Reporting

A detailed calibration report is provided detailing the best available calibration containing all calibration parameter settings and statistics of prediction performance of the calibration set, the validation set and the test set. A visual expression of the calibration is provided with the most importance plots.

Our service works with any quantitative NIR spectra data set in the standard JCAMP-DX format and uses mainly PLS and PCR to be compatible with other chemometric calibration software.




  • Chemometrics is the science of extracting information from chemical systems by data-driven means. It is a highly interfacial discipline, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. In this way, it mirrors several other interfacial ‘-metrics’ such as psychometrics and econometrics.
    Wikipedia (2012)

  •  Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods. Chemometric research spans a wide area of different methods which can be applied in chemistry. There are techniques for collecting good data (optimization of experimental parameters, design of experiments, calibration, signal processing) and for getting information from these data (statistics, pattern recognition, modeling, structure-property-relationship estimations). Chemometrics tries to build a bridge between the methods and their application in chemistry.
    The International Chemometrics Society (ICS)

  • Chemometrics is what chemometricians do.
    – Anonymous

  • Chemometrics is the application of mathematical and statistical techniques in chemistry.

  • Chemometrics is the application of mathematical or statistical methods to chemical data.