NIR Spectroscopy and Chemometrics News Weekly #42, 2014


Chemometrics and Spectroscopy News Weekly #42, 2014

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Chemometrie und Spektroskopie Neuigkeiten Wöchentlich #42, 2014

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Chemometrics

Protip: be careful with ʘͥͥͥͥͥͥͥͥͥͥͥͥͥͥͥ outlier removal LINK

Real-Time UV-Visible Spectroscopy Analysis of Purple Membrane-Polyacrylamide Film Formation | doi/10.1371/journal.pone.0110518 LINK

Near infrared multivariate model maintenance: the cornerstone of success | pharmaceutical processes LINK

NIRS Calibration for Wood Chemistry: Which Chemometric Technique Is Best for Prediction and Interpretation? | spectra LINK

To dye for: No more. Chemometric spectra treatment, its potential to remove background noise LINK

Rapid and nondestructive evaluation of fish Freshness by NIR spectroscopy combined with chemometrics analysis |!divAbstract LINK

“Despite the need for chemometricians in the workforce, the number of young chemometricians is low” | chemometrics LINK

Statistician or Chemometrician, BASF, Shanghai LINK

Video: Model Selection and Train Validation Test Sets. | MachineLearning ModelSelection LINK

Video: Variable Selection – discusses the Adjusted R-Squared in multiple regression models. LINK

Video: Method Validation and Transfer (4 of 6) – Regis Technologies Inc LINK

A composite Bayesian hierarchical model of compositional data with zeros LINK

Near Infrared

Monitoring of the Degree of Condensation in Alkoxysiloxane Layers by NIR Reflection Spectroscopy LINK

Understanding hot melt extrusion via near infrared spectroscopy | FTNIR PLS LINK

Electronic Nose & Near Infrared Spectroscopy Analysis Techniques to Monitor SSF Process of Feed Protein | NIRS LINK

La espectroscopia NIR, nuevo avance en la seguridad alimentaria. LINK

Detection of Cracks on Tomatoes Using a Hyperspectral Near-Infrared Reflectance Imaging System | NIRS LINK

Process Spectroscopy Market Expected to Reach USD 1,179.6 Million in 2019 | NIRS NIR FTIR LINK

NIRS has potential for big savings in the cattle biz: | NIRS westcdnag LINK

Food scanner spectrometers building a food database include most of what people eat | NIRS LINK

Subsole overcomes key challenges facing global avocado industry – integrate innovative technologies like NIRS LINK

Monitoring Key Parameters in Bioprocesses Using Near-infrared spectroscopy (NIRS) | .it fermentation process LINK

Precision manure application with NIR technology – sensing system. John Deere, Kotte Lantechnik, Fliegl Agartechnik LINK

Quality Meas. Using NIR/MIR Spectroscopy: A Rotten Apple Could Turn Your Product into a Lemon LINK

8k Linea Line-Scan Camera – high responsivity in the visible and NIR wavelengths LINK

Infrared

State Of The Art, Limitations & Perspectives of IR Spectroscopy for Analysis of Wine Grapes LINK

IR Spectrometer SeaWave by Radiantis: near-infrared spectral range of 900 to 1700 nm, resolution 3 nm LINK

Fourier Transform Infrared Spectroscopy (FTIR) For Green Chemistry LINK

A Simple explanation of Infrared Spectroscopy. LINK

Raman

Das Geschlecht beim Brutei bereits am 3. Bruttag mittels Infrarot-, Raman- und Spektroskopie zu bestimmen. HühnerEi LINK

New Paper: Studying The Variability In The Raman Signature Of Writing Pen Inks | forensic LINK

Video: SERDS – The Next Generation Of Raman Spectroscopy | Raman LINK

An introduction to Raman spectra of metal oxides | spectroscopy LINK

Terahertz

3D Mapping of Electrons Moving on a Material’s Surface. terahertz spectroscopy LINK

Hyperspectral

Imaging Nanoparticles with Hyperspectral Analysis – quantitative spectral analysis of nanoscale materials | microscope LINK

Spectroscopy

Good vibrations for electron microscopy. Vibrational spectroscopy performed on the nanoscale LINK

Optics

Diode Lasers Break into New Wavelengths, New Applications LINK

Equipment

mysterious spectra, paving way for RIXS spectroscopy to probe dynamic electronic structure of complex liquids … LINK

Dual Wavelength 785nm and 1064nm excitation Portable Raman Spectrometer LINK

Agriculture

Fourier transform infrared (FTIR) spectroscopy provides new insight into plant adaptations to gypsum soils LINK

Pharma

Analytical Methods Validation for FDA Compliance: Pharma Development and Business; Feb 9-11, 2015 LINK

Other

About the First Layer Effect in Surface Enhanced Spectroscopy | physics LINK

“Spectroscopy Beyond the Visible Spectrum: The Sodium Chloride Prism” | Spectroscopy LINK

SWIR applications and challenges: A primer: LINK

CalibrationModel.com

Develop near infrared spectroscopy applications & freeing up hours of analysts time | NIRS NIR timesafer efficiency LINK

Develope analytical methods for NIR spectroscopy and optimize for accurate prediction model | NIRS processcontrol LINK

Efficient Spectroscopic Analysis Method Development and Data Analysis for Robust and Exact NIR Measurement Results LINK

Imagine the amount of literature on NIR spectroscopy & chemometrics. Time to study & incorporate into practice? LINK

Improve Accuracy of fast Nondestructive NIR Measurements by Optimal Calibration | nIRS Feed ag Lab LINK

NIR User? Get better results faster | Food Science QC Lab Laboratory Manager chemist LabWork Chemie Analytik LINK

News: Nahinfrarot-Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 41, 2014 LINK

News: Near-Infrared Spectroscopy and Chemometrics News Weekly 41, 2014 | NIR NIRS Raman Hyperspectral FTNIR SWIR LINK

Rapid development of robust quantitative methods by near-infrared spectroscopy for NIR NIRS LINK

Services for Optimization of Chemometric Application Methods of Near-Infrared Spectroscopy | NIR Quality Control LINK

Services for professional development of NIRS calibration curves | NIRS Near-Infrared-Spectroscopy QA QC Lab LINK

Timesaving Calibration Method : near-infrared spectroscopy NIRS NIR calibration modelling LINK

Timesaving NIRS Calibration : near-infrared spectroscopy nir Chemistry LINK

What are pre-developed NIR pre-calibrations?

There are a lot of terms that means the same, pre-calibration or NIR starter calibration or pre-built calibration or pre-installed calibration orcalibration package or pre-developed calibrations or pre-calibrated NIR or global calibrations or nir global calibration package or factory calibrations or universal near-infrared (NIR) calibrations or local calibrations or ready-to-use NIR calibrations or off-the-shelf calibrations or factory-calibrated or pre calculated model or start-up calibrations or calibration equations or prefabricated nir calibrations or calibration library or mathematical model. That are Calibration models that are prepared and developed by a calibration specialist. They have collected a lot of samples over years and measured them with NIR and analyced it with reference methods. The NIR spectra are then calibrated against the reference values. This is called a NIR calibration or calibration model or sometimes calibration curve or calibration equation. Normally a precalibration is delivered as a file that is compatible to the used NIR analysis software. Such a calibration file does not contain the spectra nor the reference values.

So how can that work?

The only thing that is in the file is a description what it is for (e.g. protein in feed) and the chemometric model that is represented and stored as list of vectors and matrices. You can’t visualize them, it’s a black-box file. You have no insight of how the calibration is done, how are the settings, how is the prediction performance. You can not extend the calibration with your data to adjust it to your purpose or specialty. Most often the pre calibration files are protected, so you can use it only with a paid license to your software or even to your instrument serials number. These are some (not well known) limitations you will discover if you got one. But such starter calibrations are very useful to have a fast and easy start with a new NIR spectrometer. That’s the main reason why pre-calibrations are available. The second reason is that a collection of spectra can be reused to build such pre calibrations.

Predicting the future?

Are very old spectra useful to predict the future? To adjust a calibration model with newly collected data, the calibrations grows and contains more and more redundancy. That means there are very similar spectra with the same concentration range. So which spectra can be removed to make the calibration better? You maybe never ask this because often you hear, that the more spectra you put into a model the better it will be. Why to remove some spectra?
  • reduce not needed redundancy
  • makes the calibration smaller and less complex
  • makes the calibration better fit to the current situation of now and the near future
  • remove long past seasonal data if you have natural products because nature is changing
  • and of course bad outliers should be removed

Custom NIR calibrations

Build your own calibrations that perfectly fit to your specific sample matrix of your products and your preferred raw materials from your local suppliers. Nature grows differently depending on the geographical region, by seasons and year by year. As you know that NIR-Spectroscopy is not an absolute method, then you have to think about to calibrate these current changing effects into your models. If you own the spectra and the reference values then your are able to build your own calibration models and re-calibrate them when needed. So you have the full control on Calibration updates (also known as moving models).

Conclusion

A NIR-instrument can only measure NIR spectra. So the usefulness of NIR comes in with calibrations. That is very important to know when buying such an instrument. For a fast start you can use pre-built calibrations. Good reliably calibrations are offered from third party to quite high prices that level is similar to a cheaper NIR-Instrument! To continue successfully it is highly recommended to develop your own customized calibration (multivariate calibration model) with your own data from your own products, especially with the use of natural resources. Therefore you need knowledge about chemometrics and multivariate analysis (MVA), spectroscopy and the software used to get the calibration optimized. It is worthwhile to create your own calibrations, because you can calibrate product characteristics that are not covered by the proposed pre-calibrations.

Benefit

The NIR Calibration service offers the following benefit: Saving money
  • Improving the accuracy and reliability of already used NIR calibration models have high potential in various manufacturing processes as well as in quality assurance.
  • increased accuracy of analysis => better control of the production process => optimum process flow => better quality => less waste => more throughput.
  • quick and inexpensive to create professional NIR calibration models.
  • relief of their own staff
Time savings
  • for data cleaning (increasing data quality) – missing data, outlier search, wrong data (conflicting information), outlier removal
  • for the search for the optimal NIR model parameter settings (calibration set, wavelength selection, data pretreatments, factor selection)
  • for the calculation of different variations of the model
  • for the validation, evaluation and selection of the optimal model (error, SEP, RMSEP, RMSEC, RPD, fit, R2, bias, slope, …)
  • time-consuming calculation of huge calibration models
  • no long trial and error and waiting in the used NIR software until the calibrations seems to work
NIR analytical accuracy
  • higher reliability due to accuracy and robustness of NIR calibration models
  • the possibility of comparison with your own created or already existing or purchased NIR calibrations
  • what performance increase of analytical accuracy is possible
  • improvement of robustness with respect to change of the product matrix and possible instruments drift
Professional NIR calibration models
  • decades of experience in chemometrics for NIR spectroscopy
  • based on theoretical and applied good practice and know-how
  • application of various guidelines and rules
  • application of vendor-independent NIR chemometric software
  • outsourcing of NIR calibration method development and calibration equation maintenance
  • improving the robustness of NIR prediction model
  • avoid traps and pitfalls of the complicated chemometrics
Detailed results
  • The service provides optimal calibration settings for your NIR data.
  • You get full insight into the NIR calibration, as it is produced and detailed statistical values as a performance index assisted with graphics.