Spectroscopy and Chemometrics News Weekly #36, 2020

NIR Calibration-Model Services

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 – NIR-spectrometers. Check out their product page … link

Spectroscopy and Chemometrics News Weekly 35, 2020 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 35, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 35, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK




Near-Infrared Spectroscopy (NIRS)

“Estimating Roughage Quality with Near Infrared Reflectance (NIR) Spectroscopy and Chemometric Techniques” LINK

“Detection of Insect Damage in Green Coffee Beans Using VIS-NIR Hyperspectral Imaging” LINK

“Revisiting Water Speciation in Hydrous Alumino-Silicate glasses: A Discrepancy between Solid-state 1H NMR and NIR spectroscopy in the Determination of X-OH …” LINK

“Prediction of Organic Carbon Content of Intertidal Sediments Based on Visible-Near Infrared Spectroscopy” “可见-近红外光谱的潮间带沉积物有机碳含量的几种模型预测方法” LINK




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

“Predicting soil phosphorus and studying the effect of texture on the prediction accuracy using machine learning combined with near-infrared spectroscopy” LINK

“CIC nanoGUNE reaches new depths in infrared nanospectroscopy” LINK

“Distinguishing Hemp from Marijuana by Mid-Infrared Spectroscopy” LINK

“Glucobrassicin Enhancement Using Low Red to Far-Red Light Ratio in ‘Ruby Ball’ Cabbage and High-Throughput Glucobrassicin Estimation Using Near-Infrared …” LINK

“Near-infrared spectroscopy outperforms genomic selection for predicting sugarcane feedstock quality traits” LINK

“Estimation of critical nitrogen contents in peach orchards using visible-near infrared spectral mixture analysis” LINK

“Non-destructive and rapid measurement of sugar content in growing cane stalks for breeding programmes using visible-near infrared spectroscopy” LINK

“Quantitative Analysis of Protein and Polysaccharide in Lilium Lanzhou Based on Near Infrared Spectroscopy” LINK

“Time-stretch infrared spectroscopy” LINK

“Using near infrared reflectance spectroscopy for estimating nutritional quality of Brachiaria humidicola in breeding selections” LINK

“Quantification of phenolic acids by partial least squares Fouriertransform infrared (PLSFTIR) in extracts of medicinal plants” LINK




Chemometrics and Machine Learning

“Predicting adulteration of Palm oil with Sudan IV dye using shortwave handheld spectroscopy and comparative analysis of models” LINK

“Self-adaptive models for predicting soluble solid content of blueberries with biological variability by using near-infrared spectroscopy and chemometrics” LINK

“Rapid identification and quantitative pit mud by near infrared Spectroscopy with chemometrics” LINK

“Methane emission detection and flux quantification from exploratory hydraulic fracturing in the United Kingdom, using unmanned aerial vehicle sampling” LINK




Research on Spectroscopy

“MD dating: molecular decay (MD) in pinewood as a dating method” LINK

“Improved Dimensional Stability and Mold Resistance of Bamboo via In Situ Growth of Poly(Hydroxyethyl Methacrylate-N-Isopropyl Acrylamide)” Polymers LINK




Equipment for Spectroscopy

“Applied Sciences, Vol. 10, Pages 4896: A Novel Single-Channel Arrangement in Chirp Transform Spectrometer for High-Resolution Spectrum Detection” LINK




Agriculture NIR-Spectroscopy Usage

“Angle Distribution Measurement of Scattered Light Intensity from Needle-shaped Crystals in a Magnetic Field for Gout Diagnosis” LINK

“Use of barley silage or corn silage with dry-rolled barley, corn, or a blend of barley and corn on predicted nutrient total tract digestibility and growth performance of …” LINK

“Identification of Leaf-Scale Wheat Powdery Mildew (Blumeria graminis f. sp. Tritici) Combining Hyperspectral Imaging and an SVM Classifier” Plants LINK

“Smartphone-supported portable micro-spectroscopy/imaging system to character morphology and spectra of samples at microscale” LINK

“Novel Antioxidant Packaging Films Based on Poly(-Caprolactone) and Almond Skin Extract: Development and Effect on the Oxidative Stability of Fried Almonds” LINK

“Applied Sciences, Vol. 10, Pages 4907: Experimental Comparison of Diesel and Crude Rapeseed Oil Combustion in a Swirl Burner” LINK

“Molecules, Vol. 25, Pages 3260: Comparison of Bioactive Phenolic Compounds and Antioxidant Activities of Different Parts of Taraxacum mongolicum” LINK




Horticulture NIR-Spectroscopy Applications

“Application of a Vis-NIR Spectroscopic Technique to Measure the Total Soluble Solids Content of Intact Mangoes in Motion on a Belt Conveyor” LINK




Forestry and Wood Industry NIR Usage

“Online analysis of wood extractives” LINK




Food & Feed Industry NIR Usage

Near-Infrared Spectroscopy as a Beef Quality Tool to Predict Consumer Acceptance” Foods LINK

“Rapid Vitality Estimation and Prediction of Corn Seeds Based on Spectra and Images Using Deep Learning and Hyperspectral Imaging Techniques” LINK

“Identification of Bacterial Blight Resistant Rice Seeds Using Terahertz Imaging and Hyperspectral Imaging Combined With Convolutional Neural Network.” LINK

“A simple design for the validation of a FT-NIR screening method: Application to the detection of durum wheat pasta adulteration.” LINK




Laboratory and NIR-Spectroscopy

In-line UV-Vis Spectroscopy Market Research Report 2019-2030 | Industry Report, Industry …: Success of this technology depends on the in-depth knowledge of the link between optical instrumentation design and its effect on data quality. LINK




Other

“The Detection of Substitution Adulteration of Paprika with Spent Paprika by the Application of Molecular Spectroscopy Tools” LINK

“Non-destructive Detection of Apple Maturity by Constructing Spectral Index based on Reflectance Spectrum” LINK





Spectroscopy and Chemometrics News Weekly #25, 2020

NIR Calibration-Model Services

Using cost saving NIR-Spectroscopy Analysis? You can Save even more Costs and Time! How? Read here | VIS NIR NIRS Spectroscopy LabManager Labs QualityControl CostSaving foodindustry foodproduct Spectrometer Sensor Analytics LINK

Machine Learning for NIR Spectroscopy as a Service, a Game Changer for Productivity and Accuracy/Precision! Use the free NIR-Predcitor software to combine NIRS + Lab data and send your Calibration Request. LabManager Analysis MachineLearning LINK

Spectroscopy and Chemometrics News Weekly 24, 2020 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 24, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 24, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

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

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




Near-Infrared Spectroscopy (NIRS)

“Near-Infrared (NIR) Spectroscopy to Differentiate Longissimus thoracis et lumborum (LTL) Muscles of Game Species” LINK

“Estimation of Harumanis (Mangifera indica L.) Sweetness using Near-Infrared (NIR) Spectroscopy” LINK

“Handheld Near-Infrared Spectrometers: Reality and Empty Promises” miniaturization NIRS FTNIR MEMS MOEMS LVFs LINK

BESTCentreLTU research hot off the press: | In collaboration with Assoc. Prof. Kellie Tuck from , we’ve developed new near-infrared emissive electrochemiluminophores for sensing in NIR transparent biological media. LINK

“Near-Infrared Emitter for Bioanalytical Applications” NIR ECL electrochemiluminescence LINK

“Fault detection with moving window PCA using NIRS spectra for the monitoring of anaerobic digestion process” LINK

“New applications of visnir spectroscopy for the prediction of soil properties” LINK

“Simultaneous determination of quality parameters in yerba mate (Ilex paraguariensis) samples by application of near-infrared (NIR) spectroscopy and partial least …” LINK

“Control of ascorbic acid in fortified powdered soft drinks using near-infrared spectroscopy (NIRS) and multivariate analysis.” LINK




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

“Non-Invasive Blood Glucose Monitoring using Near-Infrared Spectroscopy based on Internet of Things using Machine Learning” LINK

“Investigating the Quality of Antimalarial Generic Medicines Using Portable Near-Infrared Spectroscopy” LINK

“Rapid quantitative detection of mineral oil contamination in vegetable oil by near-infrared spectroscopy” LINK

“THE DETERMINATION OF FATTY ACIDS IN CHEESES OF VARIABLE COMPOSITION (COW, EWE’S, AND GOAT) BY MEANS OF NEAR INFRARED SPECTROSCOPY” LINK

“Detection of melamine and sucrose as adulterants in milk powder using near-infrared spectroscopy with DD-SIMCA as one-class classifier and MCR-ALS as a means to provide pure profiles of milk and of both adulterants with forensic evidence” LINK

“Protein, weight, and oil prediction by singleseed nearinfrared spectroscopy for selection of seed quality and yield traits in pea (Pisum sativum)” LINK

“Modeling bending strength of oil-heat-treated wood by near-infrared spectroscopy” LINK

“ripening stages monitoring of Lamuyo pepper using a new‐generation near‐infrared spectroscopy sensor” LINK

“Should the Past Define the Future of Interpretation of Infrared and Raman Spectra?” LINK

“Performance Improvement of Near-Infrared Spectroscopy-Based Brain-Computer Interface Using Regularized Linear Discriminant Analysis Ensemble Classifier Based on Bootstrap Aggregating.” LINK

“Continuously measurement of the dry matter content using near-infrared spectroscopy” LINK

“Rapid identification of Lilium species and polysaccharide contents based on near infrared spectroscopy and weighted partial least square method.” LINK

“A Rapid and Nondestructive Approach for the Classification of Different-Age Citri Reticulatae Pericarpium Using Portable Near Infrared Spectroscopy.” LINK




Hyperspectral Imaging (HSI)

“Rapid detection of quality index of postharvest fresh tea leaves using hyperspectral imaging” LINK

“Non-Destructive Detection of Tea Leaf Chlorophyll Content Using Hyperspectral Reflectance and Machine Learning Algorithms” LINK

“A deep learning based regression method on hyperspectral data for rapid prediction of cadmium residue in lettuce leaves” LINK

“Deep learning applied to hyperspectral endoscopy for online spectral classification” DOI:10.1038/s41598-020-60574-6 LINK

“Detection of fish fillet substitution and mislabeling using multimode hyperspectral imaging techniques” LINK




Chemometrics and Machine Learning

“Molecules, Vol. 25, Pages 1453: Characterization, Quantification and Quality Assessment of Avocado (Persea americana Mill.) Oils” LINK

“Comprehensive Chemometrics – Chemical and Biochemical Data Analysis Reference Work • 2nd Edition • 2020” | books Chemometrics DataAnalysis Chemical Biochemical LINK

“Identification of invisible biological traces in forensic evidences by hyperspectral NIR imaging combined with chemometrics” LINK




Research on Spectroscopy

“Automatisierte und digitale Dokumentation der Applikation organischer Düngemittel” LINK

“Plenary Lecture Methods and Tools for Sensors Information Processing” LINK




Equipment for Spectroscopy

Using NIR scanner to assess grass in sward for composition prior to baling and wrapping for EU LIFE Farm4More project. Thanks to Dinamica Generale for providing the equipment LINK

“Determination of soluble solids content in Prunus avium by Vis/NIR equipment using linear and non-linear regression methods” LINK

“Characterization of Deep Green Infection in Tobacco Leaves Using a Hand-Held Digital Light Projection Based Near-Infrared Spectrometer and an Extreme Learning …” LINK




Agriculture NIR-Spectroscopy Usage

“Hyperspectral imaging using multivariate analysis for simulation and prediction of agricultural crops in Ningxia, China” LINK

“Placing Soil Information in the Hands of Farmers” LINK

“Robustness of visible/near and midinfrared spectroscopic models to changes in the quantity and quality of crop residues in soil” LINK

“Complex Food Recognition using Hyper-Spectral Imagery” LINK




Horticulture NIR-Spectroscopy Applications

” The Effect of Spent Mushroom Substrate and Cow Slurry on Sugar Content and Digestibility of Alfalfa Grass Mixtures” LINK




Laboratory and NIR-Spectroscopy

“The influence analysis of reflectance anisotropy of canopy on the prediction accuracy of Cu stress based on laboratory multi-directional measurement” LINK




Other

LINK



NIR-Predictor Release Notes

Legend: [+] added, [*] improved, [/] bugfix, [-] removed


V2.6 Public Release – 1. June 2020

New Key Features

  • Reads and predicts .SPC spectra file format (Thermo-Scientific Galactic GRAMS)

    Support for multi spectra and single spectra .SPC files.
    Multiple multi-spectra files can be predicted in one step.

  • Spectra Plots on the prediction reports

    Visualizes the min,median,max spectrum of the spectra dropped as files on the NIR-Predictor.
    This gives a minimal and good spectral overview of the predicted property results.

Details

  • [+] Thermo-Scientific Galactic GRAMS SPC spectra file format support for multi spectra and single spectra files. Multiple multi-spectra files can be imported in one step.

  • [+] Spectra Plot Thumbnail on the Prediction Report

    • Spectra Plot color legend: min,median,max spectrum by predicted property or if no calibration is available by spectral intensity.
  • [+] Prediction Report Header information extended

    • because of introduced spectra plot, with
      • “Spectral Range” (x-axis) of the spectra e.g. “1000 to 2400 Nanometers [500 datapoints]”
      • “Spectral YUnit” e.g. “ABSORBANCE”
    • and fully documentation of the used system (for system validation purpose)
      • “Operating System” detailed version information about the Operating System.
  • [+] User Interface

    • A shortcut for the function “Update Applications (F4)” is also possible with a click on the “Application” text label.
    • A shortcut for the function “Update Calibrations (F5)” is also possible with a click on the “Calibrations” text label.

V2.5 Public Release – 5. May 2020

New Key Features

Details

  • [+] More Vendor Spectra File Supported: ams, Avantes, PIXELTEQ, Senorics.
  • [+] Simple Custom CSV Data Spectra File Supported.
  • [+] Properties File Creator supports now both Sample-based and Spectra-based propertyFiles templates.
  • [*] Improved parsing of JCAMP and Vendor file formats.
  • [*] Improved parsing of propertyFiles and CalibrationRequest.
  • [*] About dialog shows detailed software version.

V2.4 Public Release – September 2019

New Key Features

  • Multi spectral-formats, multi spectra-files with with multi calibrations predictions

    Automatic file format detection.

    see NIR-Predictor supported Spectral Data File Formats

  • Properties File Creator

    A tool for the NIR-User to create the propertyFile easily. It helps to create a CSV file from the measured spectraFiles with sampleNames and Properties to edit in Spreadsheet/EXCEL software.

    Sample based with automatic sample/spectra replicate/repeats detection and analysis for data cleanup for better data quality.

    Lets you enter Lab-Reference-Values in a sample-based manner, corresponding to your sample spectra for calibration. 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. (Data Cleaning, Data Cleansing, Data Quality)

    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.

  • Create Calibration Request

    Packs created Properties files and spectra files in a compressed ZIP file for sending to the CalibrationModel.com Service. Helps with additional information about the property type you entered and if the Lab-values are enough to get calibrated.

  • Histogram Charts

    Showing the distribution of the predicted results per calibration. Color shows the out-of-calibration range results.

Details

  • [+] Menu function (F7) to “Create Calibration Request…”
  • [+] Histograms of Prediction Values per Property in the Prediction Report. Shows the distribution of the predicted results per calibration.
  • [*] Prediction Report reduced file size, ca. 25% less.
  • [*] Prediction Report – Missing ‘Date Time’ are shown as empty.
  • [*] Prediction report list the Spectra files in a compact way, same path information is shown once.
  • [+] Prediction Report supports the order/sorting of the prediction results of the spectra, which can be defined as: GivenOrder | Date_Name | Name_Date | Date_NamesWithNumbers | NamesWithNumbers or Reverse sorted.
  • [+] The last used Application is loaded on next start. Because often you need to continue on the same, if not you need to change it anyway.
  • [*] Prediction Report lists “Result Ordering” and “Outlier Symbols” settings above the table, to quick know how the table is ordered and the symbols are defined.
  • [+] Prediction Report contains an overall Outlier Statistics for multiple spectra below the header of “Prediction Value List”.
  • [+] Menu “Show latest Updates” opens the https://calibrationmodel.com/NIR-Predictor-Release-Notes/ in the browser.

V2.3 Public Release – June 2019

New Key Features

  • Native spectra file formats

    Support for many mobile NIR Spectrometers.

    See NIR-Predictor supported Spectral Data File Formats

  • Application concept

    Allows to group multiple Calibrations together for an Application.

  • Properties File Creator

    Menu “Create Properties File…” to enter Lab-Reference-Values for calibration. The file is created from a folder of spectra files, so it contains their names, dates and hashes.

Details

  • [+] Support for native file formats of many mobile and hand-held NIR Spectrometers.
  • [+] Automatic file format detection.
  • [+] Select Applications for predictions.
  • [+] Application allows to group multiple Calibrations together for a Application.
  • [+] Calibration Property Legend shows the “Folder” name of the Calibration file. That allows the user to distinguish duplicates of calibration property names. If the Calibration File is flat in the default Calibrations folder then under “Folder” stands “”.
  • [*] Calibrations are sorted in the prediction report by 1. Folder (you can structure the Calibs in subfolders as you like), 2. Property name, 3. Property Range Max.
  • [+] Menu function (F4) to “Search and load Applications” from the calibration folder, where you can arrange the calibration files in folder structure.
  • [+] Menu function (F5) to “Search and load Calibrations” from the calibration folder, where you can arrange the calibration files in folder structure and move deactivated calibs outside.
  • [+] Menu function (F6) to “Create Properties File…” to enter Lab-Reference-Values for calibration. The file is created from a folder of spectra files, so it contains their names, dates and hash.
  • [*] Ctrl+O to select spectra files to predict (same as dialog button or drag & drop files)
  • [*] File Select Dialog is only opened once to multi-select spectra files.
  • [+] Predicts multiple spectra files at once in different file-formats and different wave-ranges and wave-resolutions with all compatible calibrations.
  • [*] Prediction Report with sorted Calibration/Properties by subfolder and Property name. Allows grouping of calibrations in sub folders.
  • [*] Prediction Report results table can be copied to spreadsheet programs like Excel containing the structure.
  • [*] Instead of warning information “CalibrationIncompatibleForSpectrum” there is no predicted value, to have a compact nice readable report. And a “-” mark is set in Outlier column Out. In the legend it’s listed as “- : spectrum is incompatible to calibration”
  • [*] The property unit is not shown as [] if it is not known.
  • [*] Functions keys for menu functions, for fast access.

V2.2 Public Release – August 2018

Key Features

  • Drag & drop spectra files to be loaded, pre-processed, predicted and reported.

  • Automatic pre-processing of spectra

  • Multi spectra files with with multi calibrations prediction

Details

  • Installation: There are no administrator rights required, unpack the zip file to a folder “NIR-Predictor” in your documents or on your desktop. Read the ReadMe.txt and run the application (.exe) file.
  • Uninstall: Make sure to backup your reports and calibrations inside your “NIR-Predictor” folder. Delete the “NIR-Predictor” folder.
  • [+] Report is stored automatically.
  • [+] Outlier statistics.
  • [+] Total predictions statistics.
  • [+] All the steps are automatic. And can be done individually to act on input changes.
  • [+] comes with demo data, so you can predict sample spectra with demo calibrations.
  • [+] has no functional limitations, no nagging, no ads and needs no license-key.
  • [+] runs on Microsoft Windows 7/8/8.1/10 (Starter, Basic, Professional) (32 bit / 64 bit).
  • [+] Minimal System Requirements: Windows 7 Starter 32Bit, 1.6 GHz, 2 GB RAM, non-Administrator account

V1.0 – V2.1 Internal Releases – 2018