Spektroskopie und Chemometrie Neuigkeiten Wöchentlich #21-24, 2017

Leider ist der Eintrag nur auf English verfügbar.

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich #48+49, 2016

Leider ist der Eintrag nur auf English verfügbar.

Wir machen NIR Chemometrie einfach

Hi, we’re CalibrationModel. Our aim is to transform your NIR data to superior calibration models. We do this by using knowledge driven software applying good practices and rules from literature, publications, regulatory guidelines and more. Our service is used by NIR specialists to deliver a valuable model for their NIR analysis measurements. With CalibrationModel services, NIR specialists can find out how their NIR Data can be robust and optimally modeled by which data preprocessing and wavelength selection, etc. You can implement CalibrationModel in a matter of minutes using our contact form and send your NIR data to receive optimized model settings as a blueprint.
NIR specialists (Spectroscopist, Chemometricians) love perfect models. They’re curious about how to improve their models even further, because all NIR models need continuous maintenance and updates.
Using CalibrationModel services, NIR Specialists can deliver real value to their measurement results through powerful model optimization capabilities.
CalibrationModel We make NIR Chemometrics easy. Near-Infrared Data Modeling Calibration Service

Theorie der Probennahme

What is Theory of Sampling (TOS)? TOS is a theory about the sampling of materials. Here are some recommended links. Links Gy’s sampling theory TOS forum edited by Professor Kim H. Esbensen Presentations Representative Sampling – a critical success factor for all analytical endeavors (incl. NIR), Kim Esbensen, IDRC 2014 Papers Theory of sampling (TOS) versus measurement uncertainty (MU) – A call for integration, Kim H. Esbensen, Claas Wagner Books Process Analytical Technology: Spectroscopic Tools and Implementation Strategies for the Chemical and Pharmaceutical Industries, Second Edition, Chapter 3. Process Sampling: Theory of Sampling – the Missing Link in Process Analytical Technologies (PAT), Katherine A. Bakeev, Kim H. Esbensen and Peter Paasch-Mortensen Related: Why NIR Method Maintenance?

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! See How it works

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.

Angepasste NIR Kalibrationen

Steigern Sie Ihren Gewinn mit optimierter NIR Genauigkeit


Wir helfen Ihnen, die optimalen Einstellungen für eine höhere NIR Genauigkeit und Zuverlässigkeit zu finden.

Sie können Ihre eigenen NIR-Kalibrierungs Modelle mit diesen optimierten Einstellungen erzeugen.

Wir bieten einen quantitative NIR-Kalibrierung und Optimierungs Service.

Neu: White Paper (English) über die Details, was dahinter steckt.


NIR Messgenauigkeit Verbessern

  • näher an Ihre Produkt Spezifikationsgrenzwerte gehen und Rentabilität maximieren
  • Optimierung Ihrer Modelle ergeben eine Prozessoptimierung und Optimierung der Produktivität
  • Wettbewerb gegen andere NIR-Anbieter in einer Machbarkeitsstudie

Einfach anzuwenden

  • kompatibel mit jedem NIR Anbieter
  • keine Installation, kein Lernen
  • quantitative NIR Calibration Development as a Service

Sicherheit

  • hilft häufige Fehler bei der Methodenentwicklung zu vermeiden
  • bevor Sie Ihre Lösung validieren und freigeben für den Einsatz in der Produktion:
    • überprüfen Sie ob eine bessere Kalibrierung gefunden werden kann
    • vergleichen Sie Ihre Kalibrierung mit Lösungen anderer Experten

Geschwindigkeit

  • keine umständliche Versuch-und-Irrtum Modellierungs Schritte
  • Rechenzeit auf unseren Hochleistungs-Infrastruktur auslagern
  • schnelle Ergebnisse, Kalibrierungen innerhalb weniger Tage entwickelt

Festpreisangebote

  • Fixkosten, hängt nur von Datengröße ab (nicht Stundensatz für Service)
  • enorme Einsparung bei den Methodenentwicklungs Kosten
  • einfach zu planen
Mehr Vorteile, für wen und wo, erfahren Sie mehr, Kontakt

NIR Spektroskopie und Chemometrie Umfragen, Erhebungen und Wertungen (Teil 3)

10. NIR in Supply Chain Where in the supply chain are your NIR instruments located? 11. NIR Usage How long has your company used NIR spectroscopy? 12. NIR instruments How many NIR instrument units are in use in your company? 13. NIR Mobile How much is the mobile hand-held percentage of total NIR devices in your company? 14. Calibration Source How do you get the NIR Calibrations developed? 15. Calibration Training How often do the operators get training about NIR Spectroscopy and Chemometrics? 16. NIR PreCalibrations How many NIR Pre-Calibration, NIR factory calibrations or NIR starter calibrations have you in use? 17. Calibration Spectra How many Spectra does your quantitative Calibration have in average? Please vote and see the assessments below. Part 1, Part 2
NIR in Supply Chain
Where in the supply chain are your NIR instruments located?
NIR Usage
How long has your company used NIR spectroscopy?
NIR instruments
How many NIR instrument units are in use in your company?
NIR Mobile
How much is the mobile hand-held percentage of total NIR devices in your company?
Calibration Source
How do you get the NIR Calibrations developed?
Calibration Training
How often do the operators get training about NIR Spectroscopy and Chemometrics?
NIR PreCalibrations
How many NIR Pre-Calibration, NIR factory calibrations or NIR starter calibrations have you in use?
Calibration Spectra
How many Spectra does your quantitative Calibration have in average?
Part 1, Part 2

NIR Kalibrationsentwicklung

Die Mehrheit der NIR Kalibrierungen werden unter Verwendung einer kleinen Anzahl von verschiedenen Parametereinstellungen erzeugt und allzu oft eingeschränkt durch die zu Verfügung stehende Zeit die ein Benutzer hat, deren spektroskopisches und chemometrisches Fachwissen und die Fähigkeit (mühsames bedienen der Software) alle möglichen Parametereinstellungen zu wählen und zu kombinieren, die für gute Kalibrierungen erforderlich sind.

Es gibt viele veröffentlichte Normen und Richtlinien (Protokolle) für die Entwicklung von NIR-Kalibrierungen von Normierungsbehörden wie ASTM, EMEA, ICH, IUPAC, ISO, USP, PASG etc. sowie viele gute Empfehlungen und Richtlinien die in verschiedenen Lehrbüchern und Fachbeiträgen gefunden werden können.

Die Schwierigkeit mit so vielen ‘Protokollen’ für den NIR Benutzer besteht darin, dass sie alle verfügbar und in ihren Denkprozessen präsent sind während der Kalibrierungs Arbeit und zusätzlich beim Ausführen, Überprüfen und Bewerten aller manuell erzeugten Kalibrierungen. Dies ist zeitaufwendig und manchmal langweilig wiederholende Arbeit.

Um dies für die Person die NIR-Kalibrierung entwickeln zu vereinfachen, haben wir die guten Praktiken Protokolle gesammelt und sie in unseren Service integriert, der die Kalibrierungs Erstellung und das Evaluierungsverfahren automatisiert.

zu Teil 2

NIR Spektroskopie und Chemometrie Umfragen, Erhebungen und Wertungen (Teil 2)

5. Calibration Precision

Was glauben Sie, können NIR-Kalibrierung Modelle genauer sein als die Referenzwerte?

6. Calibration Maintenance

Wie oft aktualisieren Sie Ihre quantitative Kalibrierungen pro Jahr?

7. Quantitative Calibrations

Wie viele quantitative (%) Kalibrierungen haben Sie im Einsatz?

8. Quantitative Parameters

In allen Ihrer quantitative Kalibrierungen, wie viele Parameter (Eigenschaften) haben Sie insgesamt?

9. Qualitative Calibrations

Wie viele qualitative (Identifikation) Kalibrierungen haben Sie im Einsatz?

Bitte stimmen Sie und sehen Sie die Einschätzungen unten.

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?

Teil 1