Spectroscopy and Chemometrics News Weekly 2018: #44-52, 2017

Chemometrics

Understanding the molecular interaction in solutions by chemometric resolution of near−infrared spectra… (2017.12.20) LINK

Application of near-infrared spectroscopy combined with chemometrics for online monitoring of Moluodan… (2017.12.05) LINK

“Assessment of mefenamic acid polymorphs in commercial tablets using chemometric coupled to MIR and NIR… (2017.12.05) LINK

“Multiproduct, Multicomponent and Multivariate Calibration: a Case Study by Using Vis-NIR Spectroscopy” (2017.12.05) LINK

Traceability of Active Compounds of Essential Oils in Antimicrobial Food Packaging Using a Chemometric Method by AT… (2017.11.21) LINK

Visualization of hydrolysis in polylactide using near-infrared hyperspectral imaging and chemometrics (2017.11.06) LINK

Clever chemometrics catches funny honey cheats (2017.11.06) LINK

Quantification of soil Properties with Hyperspectral Data. : Selecting Spectral Variables (2017.11.06) LINK

Linear Multi-Task Learning for Predicting Soil Properties Using Field spectroscopy (2017.11.06) LINK


Near Infrared

“Near infrared reflectance spectroscopy NIRS to predict fecal indigestible neutral detergent fiber for dairy cows” |(17)31149-9/fulltext (2017.12.30) LINK

New post: NIR imaging helps improve seed QC (2017.12.30) LINK

“Robust new NIRS coupled with multivariate methods for the detection and quantification of tallow… (2017.12.24) LINK

Global Process Spectroscopy Market (2017-2023): Growing Demand For NIR Spectroscopy – Research and Markets (2017.12.11) LINK

The combination of NIR spectroscopy and HPLC chromatography for differentiating lotus seed cultivars and… (2017.11.29) LINK

Fast, Low-Cost and Non-Destructive Physico-Chemical Analysis of Virgin Olive Oils Using NIR Reflectance Spectroscopy (2017.11.17) LINK

Near infrared signature of opal and chalcedony as a proxy for their structure and formation conditions /papers/ejm/detail/29/87623/Near_infrared_signature_of_opal_and_chalcedony_as_a_proxy_for_their_structure_and_formation_conditions (2017.11.06) LINK

NIR technology enables precise sorting in fractions of a second (2017.11.06) LINK

“Theoretical and technical advancements of near-infrared spectroscopy and its operational impact in industry” (2017.10.25) LINK

Quantum mechanically calculated NIR spectra of fatty acids | NIRS fattyacids (2017.10.25) LINK


Hyperspectral

“Discrimination of CRISPR/Cas9-induced mutants of rice seeds using near-infrared hyperspectral imaging.”… (2017.11.23) LINK

Protein content prediction in single wheat kernels using hyperspectral imaging. | HSI… (2017.11.17) LINK

NIR hyperspectral imaging with multivariate analysis for measurement of oil and protein contents in peanut varieties (2017.11.06) LINK


Spectral Imaging

“Color and Spectral Imaging with Smartphones – current and future developments” (2017.12.20) LINK




Spectroscopy

“Global $6.4 Billion Molecular Spectroscopy Market to 2024″ – BusinessWire | Spectroscopy (2017.11.21) LINK


Equipment

Specim launched SPECIM IQ, the world’s first mobile hyperspectral camera that allows you to analyze material samples an… (2017.12.05) LINK!

Wireless Handheld Spectrometer Transmits Data to Smartphone (2017.11.09) LINK

“Infrared spectrometers: NIR and MIR compared” | Infrared spectrometer (2017.10.19) LINK


Environment

Another infographic to illustrate an answer to the questions: What is DataScience in the context of BigData DataMining… (2017.12.30) LINK!

Vis-NIR Spectroscopy and PLS Regression with Waveband Selection for Estimating the Total C and N of Paddy Soils in.. (2017.11.06) LINK


Agriculture

Near-Infrared Spectrum Detection of Wheat Gluten Protein Content Based on a Combined Filtering Method. (2017.12.30) LINK

Non-destructive technique for determining the viability of soybean (Glycine max) seeds using FT-NIR spectroscopy. (2017.10.20) LINK

Mid- and near-IR spectroscopy diagnostic tools developed under EU project (2017.10.19) LINK

“Supercontinuum Lasers Lead to Better Bread and Beer” | barley grains beta-glucan seed sorting (2017.10.19) LINK

Fluorescence and Reflectance Sensor Comparison in Winter Wheat (2017.10.03) LINK


Food & Feed

“Food Safety for the 21st Century” | FSMA spectroscopy blockchain (2017.10.19) LINK


Other

Das KI-basierte Unternehmen wird Realität – Schnelle Materialanalyse auf dem Smartphone (2017.11.21) LINK

Summary of the NIR Chemometric survey polls

Summary of the NIR Chemometric survey polls (as of end of Sept. 2013)

The interesting finding is that most of the answers fit the following pattern. The most companies that use NIR have one NIR Instrument and only one employee that is able to develop NIR calibrations. For that the most common off-the-shelf chemometrics program is used and spent 2 hours or over a month and therefore gets no calibration training about the complex topics like Chemometrics and NIR Spectroscopy or only once (introduction). The calibration maintenance ranges from never to 3 times a year. Interestingly, there was no one who uses portable NIR instruments. We continue our surveys, for the discovery of new trends. Conclusion Seeing this picture, we think that there is huge potential to improve the calibrations. Advanced knowledge can help individuals to build the calibrations with best practices and improve their models accuracy and reliability. Once the decision and investment in NIR technology is done, you should get the best out of your data, because this extra NIR performance can be given by calibration optimization. We offer this as an easy to use and independent service.

Meet us at the NIR 2013 – 16th International Conference on Near Infrared Spectroscopy (ICNIRS 2013)

Meet us at the NIR 2013 – 16th International Conference on Near Infrared Spectroscopy (ICNIRS 2013) in Montpeiller, France , 2-7 June 2013. If you are interested in analysis and optimization of your data during the conference, please take a JCAMP export of your data on a USB-memory stick with you. We will also present a poster P129 : ‘A novel intelligent knowledge-based Chemometric Software Framework for quantitative NIR Calibration Modeling‘ by Roman Bossart   some links : La Grande Motte Panorama, WebCam, Weather

NIR Spectroscopy and Chemometric surveys, polls and assessments (Part 2)


5. Calibration Precision
What do you believe, can NIR calibration models be more precise than reference values?

6. Calibration Maintenance
How often do you update your quantitative calibrations per year?

7. Quantitative Calibrations
How many quantitative (%) calibrations do you have in use?

8. Quantitative Parameters
In all your quantitative calibrations, how many parameters (properties) you have in total?

9. Qualitative Calibrations
How many qualitative (identification) calibrations do you have in use?

Please vote and see the assessments below.
Part 1, Part 3
Calibration Precision
What do you believe, can NIR calibration models be more accurate than reference method?
Calibration Maintenance
How often do you update your quantitative calibrations per year?
Quantitative Calibrations
How many quantitative (%) calibrations do you have in use?
Quantitative Parameters
In all your quantitative calibrations, how many parameters (properties) you have in total?
Qualitative Calibrations
How many qualitative (identification) calibrations do you have in use?

Part 1, Part 3

Recent advanced chemometric methods

You are searching for recent advanced chemometric methods to get better calibration models for NIR? Methods and algorithms like:
  • Artificial Neural Networks (ANN)
  • General Regression Neural Networks (GR-NN)
  • RBF Neural Networks (RBF-NN)
  • Support Vector Machines (SVM)
  • Multiway Partial Least Squares (MPLS),
  • Orthogonal PLS (OPLS), (O-PLS), OPLS-AA, OPLS-ANN
  • R-PLS, UVE-PLS, RUVE-PLS, LOCAL PLS
  • Hierarchical Kernel Partial Least Squares (HKPLS)
  • Random Forest (RF)
  • etc.
and data pre-processing methods like
  • Extended Multiplicative Signal Correction (EMSC)
  • Orthogonal Signal Correction (OSC)
  • Dynamic Orthogonal Projection (DOP)
  • Error Removal by Orthogonal Subtraction (EROS)
  • External Parameter Orthogonalization (EPO)
  • etc.
that are partly available as modules for software packages like Matlab, Octave, R-Project, etc. Why invest a lot of time and money with new tools? Have you tried it really hard to optimize your calibrations with standard chemometrics methods like Partial Least Squares (PLS), Principal Component Regression (PCR) and Multiple Linear Regression (MLR) which are available in all chemometric software packages? Are you sure you have tried all the good rules and optimization possibilities? Get it done right with the compatible standard methods, we are specialized in optimization and development of NIR calibrations, let us help you, give us a try!

The Ghost Calibrator

To explain our service in an other way, I use an analogy between a book and a calibration. Building good calibrations is like writing a good book (a bestseller). You can write in a foreign language (chemometrics) with a high sophisticated word-processor (the chemometric software) that has a grammar checker (an outlier detection). Due to the complexity of the language (chemometrics) and the difficulty of the chosen book topic (the data) and the incomplete automatic grammar checker, you can never be sure if the grammar is correct and may not lead to misunderstanding (bad prediction performance). So the best way is to let a native language speaker check and correct the text. In that way (the analogy), you can see us even as a ghostwriter (a ghost calibration developer, a ghostcalibrator) that helps you, writing the book (with long year experience, consolidated knowledge, time saving, a lot of benefit). The analogy fits very well, because you can define the topic of the book (with your data). Finally you own the calibration and you have the full insight in how it is done. You have it under full control.