Interpretation of the Calibration Statistics / Interpretation der Kalibrierungsstatistik / Interpretazione delle statistiche di calibrazione

Interpretation of the Calibration Statistics

In our WebShop the Calibration statistics are shown as (example):


Calibration Set (36)
R2      = 0.98724
RPD     = 8.8525
RMSEC   = 0.3308
SEC     = 0.3355
Bias    = 0.0000

Test Set (29)
R2      = 0.98792
RPD     = 9.0970
RMSEP   = 0.3249
SEP     = 0.3304
Bias    = 0.0140

What does that mean?

The data is splited into 3 independent sets.

The “Reference vs. Predicted” plot shows the 3 sets in different colors.

The Calibration Set (CSet) to build the calibration and

the Validation Set (VSet) used to determine the calibration parameters and

the Test Set (TSet) used to measure the calibration performance.

The statistical values are listed for the CSet and the TSet as follow:

Calibration Set (the number of spectra per set)


R       = Poor 0.0 - 1.0 Excellent
          correlation coefficient or coefficient of correlation, 
          how close the data are to the fitted regression line. 

R2      = Poor 0.0 - 1.0 Excellent
          R-squared value or coefficient of determination. 
          R2 = R * R :  determination (R2) is the square of the correlation (R).

RPD     = Degrees of merit for the Ratio of Performance Deviation (RPD) to the application of NIR spectroscopy.

          RPD value       Rating              NIR Application

          0.0 - 1.99      Very poor           Not recommended
          2.0 - 2.49      Poor                Rough screening
          2.5 - 2.99      Fair                Screening
          3.0 - 3.49      Good                Quality control
          3.5 - 4.09      Very good           Process control
          4.1 -  oo       Excellent           Any application

RMSEC   = Accuracy      = total error       : Root Mean Square Error of Calibration 
SEC     = Precision     = random error      : Standard Error of Calibration = Sdev(x-y): as small as possible (around the standard deviation of the reference method)
Bias    = Trueness      = systematic error  : by definition 0 for the calibration.

Test Set (the number of spectra per set)


R       = Correlation   , as above
R2      = Determination , as above
RPD     = Applicativity , as above

RMSEP   = Accuracy      = total error       : Root Mean Square Error of Prediction
SEP     = Precision     = random error      : Standard Error of Prediction = Sdev(x-y) : as small as possible (around the standard deviation of the reference method)
Bias    = Trueness      = systematic error  : around 0

Total simplified


look at 
    Test Set  RPD       : for rating and applicativity
and
    Test Set  RMSEP     : for comparison with reference method

July 22, 2019

Spectroscopy and Chemometrics News Weekly #29, 2019Spektroskopie und Chemometrie Neuigkeiten Wöchentlich #29, 2019Spettroscopia e Chemiometria Weekly News #29, 2019

CalibrationModel.com

Spectroscopy and Chemometrics News Weekly 28, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality Checking LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 28, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 28, 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 YourCompanyNameHere - BestNIRinstruments. Check out their product page ... link

Chemometrics

Distinguishing donor age groups via Raman spectroscopic analysis of whole blood & chemometrics! research by Kyle C. Doty & Igor K. Lednev : | LINK

"Variable selection by double competitive adaptive reweighted sampling for calibration transfer of near infrared spectra" LINK

"Intuitive Visualization of Outlier Detection Methods" LINK

"Comparison of three different classification methods performance for the determination of biofuel quality by means of NIR spectroscopy" LINK

" Predicting the quality of ryegrass using hyperspectral imaging" LINK

"A Clustering-Based Partial Least Squares Method for Improving the Freshness Prediction Model of Crucian Carps Fillets by Hyperspectral Image Technology" LINK

" Hyperspectral Uncertainty Quantification by Optimization" LINK

Near Infrared

"Hardwood Species Classification with Hyperspectral Microscopic Images" LINK

" Vibrational Spectroscopy and Chemometrics in Forensic Chemistry: Critical Review, Current Trends and Challenges" LINK

"Combining Fourier Transform MidInfrared Spectroscopy with Chemometric Methods to Detect Adulterations in Milk Powder." LINK

"Comparison of Cation Exchange Capacity Estimated from Vis-NIR Spectral Reflectance Data and a Pedotransfer Function" LINK

"Modeling of Fatty Acid Methyl Esters, Monoglycerides, Triglycerides and Diglycerides in Rapeseed Oil Biodiesel by Near Infrared Spectroscopy" LINK

"Predicting the contents of polysaccharides and its monosugars in Dendrobium huoshanense by partial least squares regression model using attenuated total reflectance Fourier transform infrared spectroscopy" LINK

"Fast determination of oxides content in cement raw meal using NIR spectroscopy with SPXY algorithm" LINK

"Application of near infrared spectroscopy and chemometrics for the analysis of nutraceuticals in South Africa" LINK

Infrared

"Determination of total sugar content in Siraitia grosvenorii by near infrared diffuse reflectance spectroscopy with wavelength selection techniques" LINK

"How to Measure Coating Thickness of Tablets: Method Comparison of Optical Coherence Tomography, Near-infrared Spectroscopy and Weight-, Height- and Diameter Gain." LINK

Hyperspectral

"Spectral difference analysis and identification of different maturity blueberry fruit based on hyperspectral imaging using spectral index" LINK

Optics

Focus on photonics, spectroscopy, and spectrometry LINK

Equipment

"Sensors, Vol. 19, Pages 2995: Effect of the Architecture of Fiber-Optic Probes Designed for Soluble Solid Content Prediction in Intact Sugar Beet Slices" LINK

"Miniaturized analytical platform for cocaine detection in oral fluids by MicroNIR/Chemometrics." LINK

"Handheld near-infrared spectrometer for on-line monitoring of biodiesel production in a continuous process" LINK

Environment

"Optimized Multivariate Analysis for the Discrimination of Cucumber Green Mosaic Mottle Virus-Infected Watermelon Seeds Based on Spectral Imaging" LINK

Agriculture

"Non-destructive screening method for detecting the presence of insects in sorghum grains using near infrared spectroscopy and discriminant analysis" LINK

" NIR hyperspectral imaging with multivariate analysis for measurement of oil and protein" LINK

Pharma

"Development and Validation of In-line Near-Infrared Spectroscopy Based Analytical Method for Commercial Production of a Botanical Drug Product" LINK

In-line monitoring of powder blend homogeneity in continuous drug manufacture using near infrared spectroscopy (with PDF) pharmaceutical binder excipients LINK

Laboratory

"The essential role of omni-capable research laboratories in advancing analytical spectroscopy" LINK

Other

"How to Build Disruptive DataScience Teams: 10 Best Practices" LINK

CalibrationModel.com

Chemometrics

Near Infrared

Infrared

Hyperspectral

"Spectral difference analysis and identification of different maturity blueberry fruit based on hyperspectral imaging using spectral index" LINK

Optics

Focus on photonics, spectroscopy, and spectrometry LINK

Equipment

Environment

"Optimized Multivariate Analysis for the Discrimination of Cucumber Green Mosaic Mottle Virus-Infected Watermelon Seeds Based on Spectral Imaging" LINK

Agriculture

Pharma

Laboratory

"The essential role of omni-capable research laboratories in advancing analytical spectroscopy" LINK

Other

"How to Build Disruptive DataScience Teams: 10 Best Practices" LINK

CalibrationModel.com

Chemometrics

Near Infrared

Infrared

Hyperspectral

"Spectral difference analysis and identification of different maturity blueberry fruit based on hyperspectral imaging using spectral index" LINK

Optics

Focus on photonics, spectroscopy, and spectrometry LINK

Equipment

Environment

"Optimized Multivariate Analysis for the Discrimination of Cucumber Green Mosaic Mottle Virus-Infected Watermelon Seeds Based on Spectral Imaging" LINK

Agriculture

Pharma

Laboratory

"The essential role of omni-capable research laboratories in advancing analytical spectroscopy" LINK

Other

"How to Build Disruptive DataScience Teams: 10 Best Practices" LINK

May 6, 2019

Spectroscopy and Chemometrics News Weekly #18, 2019Spektroskopie und Chemometrie Neuigkeiten Wöchentlich #18, 2019Spettroscopia e Chemiometria Weekly News #18, 2019

CalibrationModel.com

Spectroscopy and Chemometrics News Weekly 17, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality Checking LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 17, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 17, 2019 | NIRS Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità LINK

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

This week's NIR news Weekly is sponsored by Your-Company-Name-Here - Best-NIR-instruments. Check out their product page ... link

Chemometrics

"Comparison and rapid prediction of lignocellulose and organic elements of a wide variety of rice straw based on near infrared spectroscopy" LINK

"Rapid Determination of Green Tea Origins by Near-Infrared Spectroscopy and Multi-Wavelength Statistical Discriminant Analysis" LINK

"Automated Chinese medicinal plants classification based on machine learning using leaf morpho-colorimetry, fractal dimension and visible/near infrared spectroscopy" LINK

"Monitoring model for predicting maize moisture content at the grain-filling stage using near-infrared spectroscopy and a small sample size" LINK

"Near-infrared-based models for lignin syringyl/guaiacyl ratio of Eucalyptus benthamii and E. pellita using a streamlined thioacidolysis procedure as the reference method" LINK

"Arthroscopic Near-Infrared Spectroscopic Prediction of Human Meniscus Properties" LINK

"变量优选补正算法的鲜枣可溶性固形物检测模型传递方法研究" 变量优选补正算法的鲜枣可溶性固形物检测模型传递方法研究 Model Transfer Method of Fresh Jujube Soluble Solids Detection Using Variables Optimization and Correction Algorithms LINK

New software article published in | No excuse for not using realistic noise when evaluating proposed algorithms anymore! chemometrics machinelearning statistics LINK

"Fine root lignin content is well predictable with near-infrared spectroscopy." LINK

Near Infrared

"Abundance and composition of kaolinite on Mars: Information from NIR spectra of rocks from acid-alteration environments, Riotinto, SE Spain" LINK

"Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study" LINK

" Association Between Near Infrared Spectroskopy (NIRS) and Normobaric and Hyperbaric Oxygen Treatment in Acute Carbon Monoxide Poisoning" LINK

"Sensors, Vol. 19, Pages 2076: Towards Integrated Mid-Infrared Gas Sensors" LINK

"Detection of Acrylamide in Food Using Near Infrared Spectroscopy" LINK

"Determination of natural rubber and resin content of guayule fresh biomass by near infrared spectroscopy" LINK

"Automated Preprocessing of Near Infrared Spectroscopic Data" LINK

"Evaluation of a low-cost portable near-infrared spectrophotometer for in situ cocaine profiling." LINK

"Application of a Fourier transformnear infrared reflectance spectroscopy method for the rapid proximate analysis of the greenshell mussel (Perna canaliculus) and king (Chinook) salmon (Oncorhynchus tshawytscha)" LINK

" Assessment of the chemical change in heat treated pine wood by near infrared spectroscopy" LINK

"Characterisation of organic colourants in ukiyo-e prints by Fourier transform near infrared fibre optics reflectance spectroscopy" LINK

" Plastic Solid Waste identification system based on Near Infrared Spectroscopy in combination with support vector machine" LINK

"Development and application of Fourier transform infrared spectroscopy for detection of milk adulteration in practice" FTIR LINK

"Near-Infrared Light Emitting Diode Based Non-Invasive Glucose Detection System." LINK

"Determination of cellulose, hemicellulose and lignin content using near-infrared spectroscopy in flax fiber" LINK

Raman

"Raman spectroscopic discrimination of normal and cancerous lung tissues." LINK

Spectral Imaging

"A new low-cost portable multispectral optical device for precise plant status assessment" LINK

"Evaluation of Fire Severity Indices Based on Pre- and Post-Fire Multispectral Imagery Sensed from UAV" Remote Sensing LINK

Equipment

"On site monitoring of Grana Padano cheese production using portable spectrometers" LINK

Agriculture

"Assessing the potential of two customized fiber-optic probes for on-site analysis of bulk feed grains" LINK

"A Cost Effective and Field Deployable System for Soil Macronutrient Analysis Based on Near-Infrared Reflectance Spectroscopy" LINK

Food & Feed

"Freshness Evaluation in Chub Mackerel (Scomber japonicus) Using Near-Infrared Spectroscopy Determination of the Cadaverine Content." Fish Fisheries FoodSafety FoodProtection LINK

Pharma

"An update on contribution of hot-melt extrusion technology to novel drug delivery in the 21st century: part I" LINK

Other

" Evaluación de dos atributos de calidad críticos en la producción de formas farmacéuticas sólidas utilizando la espectroscopia de infrarrojo cercano" LINK

CalibrationModel.com

Chemometrics

Near Infrared

Raman

"Raman spectroscopic discrimination of normal and cancerous lung tissues." LINK

Spectral Imaging

Equipment

"On site monitoring of Grana Padano cheese production using portable spectrometers" LINK

Agriculture

Food & Feed

"Freshness Evaluation in Chub Mackerel (Scomber japonicus) Using Near-Infrared Spectroscopy Determination of the Cadaverine Content." Fish Fisheries FoodSafety FoodProtection LINK

Pharma

"An update on contribution of hot-melt extrusion technology to novel drug delivery in the 21st century: part I" LINK

Other

" Evaluación de dos atributos de calidad críticos en la producción de formas farmacéuticas sólidas utilizando la espectroscopia de infrarrojo cercano" LINK

CalibrationModel.com

Chemometrics

Near Infrared

Raman

"Raman spectroscopic discrimination of normal and cancerous lung tissues." LINK

Spectral Imaging

Equipment

"On site monitoring of Grana Padano cheese production using portable spectrometers" LINK

Agriculture

Food & Feed

"Freshness Evaluation in Chub Mackerel (Scomber japonicus) Using Near-Infrared Spectroscopy Determination of the Cadaverine Content." Fish Fisheries FoodSafety FoodProtection LINK

Pharma

"An update on contribution of hot-melt extrusion technology to novel drug delivery in the 21st century: part I" LINK

Other

" Evaluación de dos atributos de calidad críticos en la producción de formas farmacéuticas sólidas utilizando la espectroscopia de infrarrojo cercano" LINK

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going closer to your product specification limits and maximize profitability
optimizing your models yield to process optimization and optimizing productivity
compete against other NIR vendors in a feasibility study (NIR salesman)

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compatible with any NIR vendor
no installation, no learning
quantitative NIR Calibration Development as a Service

Safety

help users avoid common pitfalls of method development
before you validate and approve your solution for use in production process:
- check if a better calibration can be found,
- compare your calibration with other experts solutions.

Speed

no cumbersome trial-and-error modeling steps
calculation time is spent on our high performance infrastructure
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