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


“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



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.


  • [+] 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


  • [+] 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.


  • [+] 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.


  • [+] 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


  • 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