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).

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.

How to develop near-infrared spectroscopy calibrations in the 21st Century? / Wie werden Nahinfrarotspektroskopie Kalibrierungen im 21. Jahrhundert entwickelt?

The Problem

Calibration modeling is a complex and very important part of NIR spectroscopy, especially for quantitative analysis. If the model is badly designed the best instrument precision and highest data quality does not help getting good and robust measurement results. And NIR Spectroscopy requires periodically recalibration and validation.

How are NIR models built today?

In a typical usage in industry, a single person is responsible to develop the models (see survey). He or she uses a Chemometric software that has a click-and-wait working process to adjust all the possible settings for the used algorithms in dialogs and wait for calculations and graphics and then to think about the next modeling steps and the time is limited to do so. Do we expect to find the best use-able or optimal model that way? How to develop near-infrared spectroscopy calibrations in the 21st Century?

Our Solution

Why not put all the knowledge a good model builder is using into software and let the machines do the possibilities of calculations and presenting the result? Designing the software that way, that the domain knowledge is built-in, not just only the algorithms for machine learning and make it possible to scale the calculations to multi-core computers and up to cloud servers. Extend the Chemometric Software with the Domain Knowledge and make as much computer power available as needed.

As it was since the beginning

User → Chemometric Software → one Computer → some results to choose from

==> User's time needed to click-and-wait for creating results

Our Solution

User → (Domain Knowledge → automatized Chemometric Software) → many Computers → the best models

==> User's time used to study the best models and reasoning about his product / process

Note that the “Domain Knowledge” here does perfectly support the User's product and process knowledge to get the things done right and efficient.

Scaling at three layers

Knowledge : use the domain knowledge to drive the Chemometric Software
Chemometric Software : support many machine learning algorithms and data pre-processings and make it automatic
Computer : support multi-core calculations and scale it to the cloud

The hard part in doing this, is of course the aggregation of the needed domain knowledge and transform it into software. The Domain Knowledge for building Chemometric NIR Spectroscopic models is well known and it's huge and spreads multiple disciplines. Knowledge-driven software for computing helps to find the gold needle in the haystacks. It's all about scaling that makes it possible. See Proof of Concept.

New possibilities

NIR users can get help working more efficient and getting better models.
New types of applications for NIR can be discovered.
Evaluation of NIR Applications to replace conventional analytical methods.
Hopeless calibrations development efforts can be re-started.
Higher model accuracy and robustness can be delivered.
Automate the experimental data part of your application study.
Person independent optimization will show new solutions, because it's not limited by a single mindset => combining all the aggregated knowledge and its combinations.
Software independent optimization will show new solutions, because none of vendor specific limitations and missing algorithms are present => combining all open available algorithms and there permutations.
Computing service is included.

Contact us for trial

Your NIR data is modeled by thousands of different useful calibration models and you get the best of them! That was not possible before in such a easy and fast way! Start Calibrate See How it works

NIR Calibration Modeling (Part 2)NIR Kalibrationsentwicklung (Teil 2)NIR calibrazione Modeling (parte 2)

( to part 1 )

All the below categories are implemented by using multiple different algorithms and formulas which leads to many different calibrations.

Steps in modeling

Data Cleaning - (bad data, missing values, duplicate elimination, spectral quality / intensity / noise, input value typing errors, …)
Initial Calibration set up - selection of calibration, validation and test samples
Wavelengths selection
Data preprocessing, pretreatments
Method calculation
Choosing the number of Principal Components / Latent Variables
Validation of calibration model / Statistics of performance - (accuracy, precision, linearity, repeatability, range, distribution, robustness / stability, sensitivity, simplicity, etc.)
Outlier examination and removal

The problem of choosing the optimal number of factors to find the optimum between underfitting and overfitting is solved by having multiple methods and protocols implemented leading to multiple calibrations.

The evaluation and the selection of the best calibration is based on many individual statistical values including the most popular RMSEP, SEP, Bias, SEC, R² and PCs etc.

Results and Reporting

A detailed calibration report is provided detailing the best available calibration containing all calibration parameter settings and statistics of prediction performance of the calibration set, the validation set and the test set. A visual expression of the calibration is provided with the most importance plots.

Our service works with any quantitative NIR spectra data set in the standard JCAMP-DX format and uses mainly PLS and PCR to be compatible with other chemometric calibration software.

( zu Teil 1 )

Alle folgenden Kategorien werden durch die Verwendung mehrerer verschiedener Algorithmen und Formeln umgesetzt, was zu vielen unterschiedlichen Kalibrierungen führt.

Arbeitsschritte bei der Modell Erstellung

Daten Bereinigung - (schlechte Daten, fehlende Werte, Duplikateliminierung, spektrale Qualität / Intensität / Rauschen, Eingabewert Tippfehler, ...)
Initial Kalibrierung einrichten - Auswahl der Kalibrierungs-, Validierungs- und Test-Sets
Wellenlängen Auswahl
Datenvorverarbeitung, Datenvorbehandlungen
Method Berechnung
Die Wahl der Anzahl der Hauptkomponenten / Latente Variablen / Faktoren
Validierung des Kalibrierungs Modell / Performance Statistiken - (Genauigkeit, Präzision, Linearität, Wiederholbarkeit, Reichweite, Verteilung, Robustheit / Stabilität, Empfindlichkeit, Einfachheit, etc.)
Ausreißer Untersuchung und Beseitigung

Das Problem der Wahl der optimalen Anzahl von Faktoren, um das Optimum zwischen Unterfittung und Überfittung zu finden, wird gelöst durch mehrere implementierte Methoden und Protokollen, was zu mehreren Kalibrierungen führt.

Die Auswertung und die Auswahl der besten Kalibrierung basiert auf vielen einzelnen statistischen Werten, einschließlich der beliebtesten RMSEP, SEP, Bias, SEC, R² und PCs usw.

Ergebnisse und Berichte

Eine detailliertes Kalibrierprotokoll wird bereitgestellt, das die beste verfügbare Kalibrierung detailliert mit allen Kalibrierparameter Einstellungen und Statistiken der Vorhersage Leistung des Kalibrier-Sets, des Validierungs-Sets und des Test-Sets beinhaltet. Eine visuelle Betrachtung der Kalibrierung wird mit den wichtigsten Grafiken zur Verfügung gestellt.

Unser Service funktioniert mit jedem quantitative NIR-Spektren Daten Satz im Standardformat JCAMP-DX-Format und verwendet hauptsächlich PLS und PCR um kompatibel zu sein mit anderen chemometrischen Kalibrierungssoftwaren.

( to part 1 )

All the below categories are implemented by using multiple different algorithms and formulas which leads to many different calibrations.

Steps in modeling

Data Cleaning - (bad data, missing values, duplicate elimination, spectral quality / intensity / noise, input value typing errors, …)
Initial Calibration set up - selection of calibration, validation and test samples
Wavelengths selection
Data preprocessing, pretreatments
Method calculation
Choosing the number of Principal Components / Latent Variables
Validation of calibration model / Statistics of performance - (accuracy, precision, linearity, repeatability, range, distribution, robustness / stability, sensitivity, simplicity, etc.)
Outlier examination and removal

NIR Calibration Service / NIR Kalibrations Service / Servizio di calibrazione NIR

New : free NIR-Predictor Software for all NIR instrument types! Analyze your samples.

Services and software for data analysis and analytical modeling for spectroscopy.

This NIR calibration service provides the custom development of optimal quantitative NIR calibration models based on your collected NIR and reference data for vendor independent full range NIR spectrometer analyzers (NIR = Near Infra Red spectroscopy) based on chemometric multivariate methods like Partial Least Square Regression (PLS, PLSR) and Principal Component Regression (PCR).

The key points

The NIR calibration model is decisive for the analysis accuracy.

NIR analysis results make the difference.

The problems

Imagine how many publications and literature of NIR spectroscopy (JNIRS) and chemometrics (Journal of Chemometrics) is present.

Did you find the time for the right to designate to read, to study, to incorporate them into practice?

Do you have all this knowledge at your calibration developments always present, that you consider anything important, the statistical results, interpret them correctly, analyze the graphs accurately and apply all the tips & tricks of optimizing correctly?

We have the solution for you!

We'll help you to create and optimize your calibrations.
We will help you for the time-consuming and knowledge-intensive part.
You get the best calibration solution and decide for yourself

Try it and see for yourself

New : free NIR-Predictor Software for all NIR instrument types! Analyze your samples.

Dienstleistungen und Software für die Datenanalyse und analytische Modellierung für die Spektroskopie.

Dieser NIR Kalibrations Service bietet die kundenspezifische Entwicklung von optimalen quantitativen NIR-Kalibrierungs Modellen für Ihre gesammelten NIR und Referenzdaten für herstellerunabhängige full-range NIR-Spektrometer Analysatoren an (NIR = Nah InfraRot-Spektroskopie) basierend auf chemometrischen multivariaten Methoden wie Partial Least Square Regression (PLS, PLSR) und Principal Component Regression (PCR).

Die Kernpunkte

Das NIR Kalibrations Modell ist entscheidend für die Analysen Genauigkeit.

NIR-Analysen Ergebnisse machen den Unterschied.

Die Probleme

Stellen Sie sich vor, wie viele Publikationen und Literatur zum Thema NIR (JNIRS) und Chemometrie (Journal of Chemometrics) vorhanden ist.

Haben Sie die Zeit, die für Sie die passende zu finden, zu bestellen, zu lesen, zu studieren, in die Praxis einfließen zu lassen?

Haben Sie dieses ganze Knowhow bei Ihren Kalibrations-Entwicklungen immer präsent, dass Sie alles wichtige Berücksichtigen, die statistischen Ergebnisse richtig deuten, die Grafiken genau analysieren und alle Tips & Tricks und Regeln der Kunst des Optimierens korrekt anwenden?

Wir haben die Lösung für Sie!

Wir helfen Ihnen, Ihre Kalibrationen zu erstellen und zu optimieren.
Wir helfen Ihnen für den zeitaufwendigen und Knowhow Intensiven Teil.

Sie erhalten die optimale Kalibrations Lösung und entscheiden selbst.
Probieren Sie es aus und sehen Sie selbst.

New : free NIR-Predictor Software for all NIR instrument types! Analyze your samples.

Servizi e software per l'analisi dei dati e la modellazione analitica per spettroscopia.

Il servizio di calibrazione NIR fornisce lo sviluppo personalizzato di modelli quantitativi di calibrazione NIR ottimizzati in base alla banca dati NIR presente nei vostri data base e con ulteriori dati di riferimento di fornitori indipendenti di spettrofotometri NIR (NIR = spettroscopia nel vicino infrarosso) sulla base di metodi chemiometrici multivariati come la funzione di regressione Least Square (PLS, PLSR) e delle Componenti Principali (PCR).

Il modello di calibrazione NIR è determinante per l'accuratezza dell'analisi. Sono i risultati delle analisi NIR a fare la differenza.

Near-Infrared Data Modeling Calibration Service

Immaginate quante pubblicazioni e letteratura sulla spettroscopia NIR (JNIRS) e persone che si occupano di chemiometria (Journal of Chemiometrics) siano presenti.

Non avete il tempo per leggere, studiare e far pratica su questo?

Avete tutta questa conoscenza a portata di mano per avere sviluppi di calibrazione sempre aggiornati da esperti; Cosa credete sia più importante: i risultati statistici, interpretarli correttamente, analizzare i grafici accuratamente e applicare tutti i consigli e i trucchi per ottimizzare correttamente i metodi di calibrazione?

Noi abbiamo la soluzione per voi!

Vi aiuteremo a creare e ottimizzare le tarature.
È possibile ottenere la migliore soluzione di calibrazione per Voi. Prova e vedere di persona