Spectroscopy and Chemometrics News Weekly #26, 2019Spektroskopie und Chemometrie Neuigkeiten Wöchentlich #26, 2019Spettroscopia e Chemiometria Weekly News #26, 2019

CalibrationModel.com

NIR Method Development Service for Labs and NIR-Vendors (OEM) LINK

Spectroscopy and Chemometrics News Weekly 25, 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 25, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensoren Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 25, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem prediction models LINK




Chemometrics

"X-ray fluorescence and visible near infrared sensor fusion for predicting soil chromium content" LINK

"Staling of white wheat bread crumb and effect of maltogenic a-amylases. Part 2: Monitoring the staling process by using near infrared spectroscopy and chemometrics" LINK

"Rapid and Nondestructive Quantification of Trimethylamine by FT-NIR Coupled with Chemometric Techniques" Fish quality LINK

"Prediction of yerba mate caffeine content using near infrared spectroscopy" LINK

"Journal Highlight: A new flow cell and chemometric protocol for implementing inline Raman spectroscopy in chromatography" LINK

Teaching Machine Learning at the moment and a student asks whether "PCA" stands for "Pretty Cool Algorithm" after I apparently used that phrase... That should really have been deliberate (it wasn't). I will never use "Principal Component Analysis" again. PrettyCoolAlgorithm LINK

"A screening method based on Visible-NIR spectroscopy for the identification and quantification of different adulterants in high-quality honey." LINK

"Chemometric studies of the effects of milk fat replacement with different proportions of vegetable oils in the formulation of fat-filled milk powders: Implications for quality assurance." LINK

"Comparison of Bayesian and partial least squares regression methods for mid-infrared prediction of cheese-making properties in Montbéliarde cows" LINK

"NIR model transfer of alkali-soluble polysaccharides in Poria cocos with piecewise direct standardization" LINK

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

"Application of hierarchical classification models and reliability estimation by bootstrapping, for authentication and discrimination of wine vinegars by UV-vis spectroscopy" LINK

"Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics." LINK

"Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSSPLS Algorithm" LINK




Near Infrared

"NIR-based Sudan I to IV and Para-Red food adulterants screening." Paprika adulteration LINK

"Nondestructive detection of rape leaf chlorophyll level based on Vis-NIR spectroscopy." LINK

"High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel" | New phenomics paper from Ge, Schnable, Sigmon and Yang labs of & LINK

High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel LINK

"Estimating dry matter and fat content in blocks of Swiss cheese during production using on-line near infrared spectroscopy" LINK

"Temperature-dependent near-infrared spectroscopy for studying the interactions in protein aqueous solutions" LINK

" 滑皮金桔糖度的近红外光谱无损检测技术." "Non-destructive testing technology of sugar content in Huapikumquat by near infrared spectroscopy" LINK

"Grading and Sorting of Grape Berries Using Visible-Near Infrared Spectroscopy on the Basis of Multiple Inner Quality Parameters" LINK

"Modified silver nanoparticles enhanced single drop micro extraction of tartrazine in food samples coupled with diffuse reflectance Fourier transform infrared spectroscopic analysis" LINK

"Multicolor lanthanide-doped CaS and SrS near-infrared stimulated luminescent nanoparticles with bright emission: application in broad-spectrum lighting, information coding, and bio-imaging." LINK

"The use of mid-infrared spectra to map genes affecting milk composition" |(19)30485-0/fulltext?rss=yes LINK




Raman

"Semi-Automated Heavy-Mineral Analysis by Raman Spectroscopy" Minerals LINK




Hyperspectral

"Discrimination of astringent and deastringed hard Rojo Brillante persimmon fruit using a sensory threshold by means of hyperspectral imaging" LINK

"Remote Sensing, Vol. 11, Pages 1485: Tensor Based Multiscale Low Rank Decomposition for Hyperspectral Images Dimensionality Reduction" LINK




Agriculture

"Applied Sciences, Vol. 9, Pages 2472: Comparison of Raman and Mid-Infrared Spectroscopy for Real-Time Monitoring of Yeast Fermentations: A Proof-of-Concept for Multi-Channel Photometric Sensors" LINK

"Agronomy, Vol. 9, Pages 293: Field Spectroscopy to Determine Nutritive Value Parameters of Individual Ryegrass Plants" LINK




Pharma

"Quantification of Inkjet-Printed Pharmaceuticals on Porous Substrates Using Raman Spectroscopy and Near-Infrared Spectroscopy" LINK




Laboratory

"Adapted-Consumer-Technology Approach to Making Near-Infrared-Reflectography Visualization of Paintings and Murals Accessible to a Wider Audience" - Journal of Chemical Education LINK





CalibrationModel.com

NIR Method Development Service for Labs and NIR-Vendors (OEM) LINK

Spectroscopy and Chemometrics News Weekly 25, 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 25, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensoren Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 25, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem prediction models LINK




Chemometrics

"X-ray fluorescence and visible near infrared sensor fusion for predicting soil chromium content" LINK

"Staling of white wheat bread crumb and effect of maltogenic a-amylases. Part 2: Monitoring the staling process by using near infrared spectroscopy and chemometrics" LINK

"Rapid and Nondestructive Quantification of Trimethylamine by FT-NIR Coupled with Chemometric Techniques" Fish quality LINK

"Prediction of yerba mate caffeine content using near infrared spectroscopy" LINK

"Journal Highlight: A new flow cell and chemometric protocol for implementing inline Raman spectroscopy in chromatography" LINK

Teaching Machine Learning at the moment and a student asks whether "PCA" stands for "Pretty Cool Algorithm" after I apparently used that phrase... That should really have been deliberate (it wasn't). I will never use "Principal Component Analysis" again. PrettyCoolAlgorithm LINK

"A screening method based on Visible-NIR spectroscopy for the identification and quantification of different adulterants in high-quality honey." LINK

"Chemometric studies of the effects of milk fat replacement with different proportions of vegetable oils in the formulation of fat-filled milk powders: Implications for quality assurance." LINK

"Comparison of Bayesian and partial least squares regression methods for mid-infrared prediction of cheese-making properties in Montbéliarde cows" LINK

"NIR model transfer of alkali-soluble polysaccharides in Poria cocos with piecewise direct standardization" LINK

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

"Application of hierarchical classification models and reliability estimation by bootstrapping, for authentication and discrimination of wine vinegars by UV-vis spectroscopy" LINK

"Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics." LINK

"Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSSPLS Algorithm" LINK




Near Infrared

"NIR-based Sudan I to IV and Para-Red food adulterants screening." Paprika adulteration LINK

"Nondestructive detection of rape leaf chlorophyll level based on Vis-NIR spectroscopy." LINK

"High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel" | New phenomics paper from Ge, Schnable, Sigmon and Yang labs of & LINK

High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel LINK

"Estimating dry matter and fat content in blocks of Swiss cheese during production using on-line near infrared spectroscopy" LINK

"Temperature-dependent near-infrared spectroscopy for studying the interactions in protein aqueous solutions" LINK

" 滑皮金桔糖度的近红外光谱无损检测技术." "Non-destructive testing technology of sugar content in Huapikumquat by near infrared spectroscopy" LINK

"Grading and Sorting of Grape Berries Using Visible-Near Infrared Spectroscopy on the Basis of Multiple Inner Quality Parameters" LINK

"Modified silver nanoparticles enhanced single drop micro extraction of tartrazine in food samples coupled with diffuse reflectance Fourier transform infrared spectroscopic analysis" LINK

"Multicolor lanthanide-doped CaS and SrS near-infrared stimulated luminescent nanoparticles with bright emission: application in broad-spectrum lighting, information coding, and bio-imaging." LINK

"The use of mid-infrared spectra to map genes affecting milk composition" |(19)30485-0/fulltext?rss=yes LINK




Raman

"Semi-Automated Heavy-Mineral Analysis by Raman Spectroscopy" Minerals LINK




Hyperspectral

"Discrimination of astringent and deastringed hard Rojo Brillante persimmon fruit using a sensory threshold by means of hyperspectral imaging" LINK

"Remote Sensing, Vol. 11, Pages 1485: Tensor Based Multiscale Low Rank Decomposition for Hyperspectral Images Dimensionality Reduction" LINK




Agriculture

"Applied Sciences, Vol. 9, Pages 2472: Comparison of Raman and Mid-Infrared Spectroscopy for Real-Time Monitoring of Yeast Fermentations: A Proof-of-Concept for Multi-Channel Photometric Sensors" LINK

"Agronomy, Vol. 9, Pages 293: Field Spectroscopy to Determine Nutritive Value Parameters of Individual Ryegrass Plants" LINK




Pharma

"Quantification of Inkjet-Printed Pharmaceuticals on Porous Substrates Using Raman Spectroscopy and Near-Infrared Spectroscopy" LINK




Laboratory

"Adapted-Consumer-Technology Approach to Making Near-Infrared-Reflectography Visualization of Paintings and Murals Accessible to a Wider Audience" - Journal of Chemical Education LINK





CalibrationModel.com

NIR Method Development Service for Labs and NIR-Vendors (OEM) LINK

Spectroscopy and Chemometrics News Weekly 25, 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 25, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Sensoren Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 25, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem prediction models LINK




Chemometrics

"X-ray fluorescence and visible near infrared sensor fusion for predicting soil chromium content" LINK

"Staling of white wheat bread crumb and effect of maltogenic a-amylases. Part 2: Monitoring the staling process by using near infrared spectroscopy and chemometrics" LINK

"Rapid and Nondestructive Quantification of Trimethylamine by FT-NIR Coupled with Chemometric Techniques" Fish quality LINK

"Prediction of yerba mate caffeine content using near infrared spectroscopy" LINK

"Journal Highlight: A new flow cell and chemometric protocol for implementing inline Raman spectroscopy in chromatography" LINK

Teaching Machine Learning at the moment and a student asks whether "PCA" stands for "Pretty Cool Algorithm" after I apparently used that phrase... That should really have been deliberate (it wasn't). I will never use "Principal Component Analysis" again. PrettyCoolAlgorithm LINK

"A screening method based on Visible-NIR spectroscopy for the identification and quantification of different adulterants in high-quality honey." LINK

"Chemometric studies of the effects of milk fat replacement with different proportions of vegetable oils in the formulation of fat-filled milk powders: Implications for quality assurance." LINK

"Comparison of Bayesian and partial least squares regression methods for mid-infrared prediction of cheese-making properties in Montbéliarde cows" LINK

"NIR model transfer of alkali-soluble polysaccharides in Poria cocos with piecewise direct standardization" LINK

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

"Application of hierarchical classification models and reliability estimation by bootstrapping, for authentication and discrimination of wine vinegars by UV-vis spectroscopy" LINK

"Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics." LINK

"Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSSPLS Algorithm" LINK




Near Infrared

"NIR-based Sudan I to IV and Para-Red food adulterants screening." Paprika adulteration LINK

"Nondestructive detection of rape leaf chlorophyll level based on Vis-NIR spectroscopy." LINK

"High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel" | New phenomics paper from Ge, Schnable, Sigmon and Yang labs of & LINK

High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel LINK

"Estimating dry matter and fat content in blocks of Swiss cheese during production using on-line near infrared spectroscopy" LINK

"Temperature-dependent near-infrared spectroscopy for studying the interactions in protein aqueous solutions" LINK

" 滑皮金桔糖度的近红外光谱无损检测技术." "Non-destructive testing technology of sugar content in Huapikumquat by near infrared spectroscopy" LINK

"Grading and Sorting of Grape Berries Using Visible-Near Infrared Spectroscopy on the Basis of Multiple Inner Quality Parameters" LINK

"Modified silver nanoparticles enhanced single drop micro extraction of tartrazine in food samples coupled with diffuse reflectance Fourier transform infrared spectroscopic analysis" LINK

"Multicolor lanthanide-doped CaS and SrS near-infrared stimulated luminescent nanoparticles with bright emission: application in broad-spectrum lighting, information coding, and bio-imaging." LINK

"The use of mid-infrared spectra to map genes affecting milk composition" |(19)30485-0/fulltext?rss=yes LINK




Raman

"Semi-Automated Heavy-Mineral Analysis by Raman Spectroscopy" Minerals LINK




Hyperspectral

"Discrimination of astringent and deastringed hard Rojo Brillante persimmon fruit using a sensory threshold by means of hyperspectral imaging" LINK

"Remote Sensing, Vol. 11, Pages 1485: Tensor Based Multiscale Low Rank Decomposition for Hyperspectral Images Dimensionality Reduction" LINK




Agriculture

"Applied Sciences, Vol. 9, Pages 2472: Comparison of Raman and Mid-Infrared Spectroscopy for Real-Time Monitoring of Yeast Fermentations: A Proof-of-Concept for Multi-Channel Photometric Sensors" LINK

"Agronomy, Vol. 9, Pages 293: Field Spectroscopy to Determine Nutritive Value Parameters of Individual Ryegrass Plants" LINK




Pharma

"Quantification of Inkjet-Printed Pharmaceuticals on Porous Substrates Using Raman Spectroscopy and Near-Infrared Spectroscopy" LINK




Laboratory

"Adapted-Consumer-Technology Approach to Making Near-Infrared-Reflectography Visualization of Paintings and Murals Accessible to a Wider Audience" - Journal of Chemical Education LINK





NIR Spectroscopy Calibration Report for quantitative predictive models

When you send your quantitative NIR spectra data to our NIR Calibration Model Service, you get a detailed calibration report (calibration protocol) of the found optimal calibration settings, so you are able to see all insights (ISO 12099) and easily capable to re-build the model in your NIR/Chemometric software.

Here is a part of our calibration report, that exactly describes the data used in the calibration set (CSet), the validation set (VSet) and the test set (TSet). The numbers are the number ids of the spectra in your delivered NIR data file.

The calibration method settings and parameters are

Waveselection : the variable selection or wavenumber selection or wavelength selection

Pretreatments : the spectral data pre-processing

PCs : the number of  Principal Components (PC) or Latent Variables (LV)

Method : the modeling method algorithm used, e.g. PLS

Then the statistical analysis of the PLS model by the different sets (CSet, VSet, Tset).

Calibration Report

Statistical analysis of calibration, validation and test results : 1 Name, 2 Unit, 3 N : number of spectra, 4 N : number of samples, 5 Average spectra count per sample, 6 Reference values, 7 Min, 8 Mean, 9 Median, 10 Max, 11 Standard deviation, 12 Skewness : left (-) or right (+) lack of symmetry, 13 Kurtosis : flat (-) or peaked (+) shape, 14 Model statistics, 15 RPD, 16 R², 17 RMSEC, RMSEP, RMSET : root mean square of prediction errors, 18 SEC, SEP, SET : standard error (bias corrected), 19 Bias, 20 Skewness of prediction errors, 21 Kurtosis of prediction errors, 22 Intercept, 23 Slope, 24 Intercept (reverse), 25 Slope (reverse), 26 Sample Prediction Repeatability Error, 27 Sample Prediction Repeatability Error (of Missing data MSet)

This shows how we deliver the optimal settings. With the statistical values, the NIR model predicted values of all spectra and additional plots you are able to compare with your re-built model to verify that the models perform nearly equally.

Your Calibration Report including all calibration-, validation- and test statistics and plots can be downloaded from our Web-Shop after processing of your Calibration Request.