Simplified algorithm resolves mixture data into pure compound spectra and concentration profiles so that calibration wavelengths and regions that are free of interfering species
Advanced Chemistry Development (ACD/Labs) announces the release of UV-IR Manager version 8.0, providing insight into the feasibility of performing classical calibrations in the presence of interfering species through the enhanced Simplisma multivariate curve resolution tool.
While mainstream chemists often prefer the less-perplexing classical calibration methods to multivariate techniques, the presence of interfering species can seriously degrade the performance of non-multivariate calibrations.
UV-IR Manager can help overcome this obstacle with the built-in Simplisma (simple-to-use interactive self-modelling mixture analysis) algorithm, which resolves mixture data into pure compound spectra and concentration profiles so that calibration wavelengths and regions that are free of interfering species can easily be determined.
Once the pure variable has been located using Simplisma, UV-IR Manager makes it possible to automatically calibrate data to find the best correlation, and provides a facility to save calibration results for use in the prediction of unknown concentration samples.
ACD/Labs licensed the Simplisma algorithm from Eastman Kodak in February 2003, making UV-IR Manager the first commercially available application to provide access to this complex chemometrics algorithm in an intuitive, easy-to-use interface.
Enhancements to the tool in version 8.0 make it easier for chemists to resolve mixture data without demanding specialised expertise.
Antony Williams, scientific development and marketing at ACD/Labs, states: "Providing access to complex chemometrics in a facile manner brings cutting edge capabilities to the desktops of the masses. "The complementary use of Simplisma and Calibration within UV-IR Manager allows our users to make informed decisions and extract more information from their data".
UV-IR Manager version 8.0 provides chemists with the tools necessary to process analytical data for the complete range of optical spectroscopy, store chemical data in databases, and take advantage of chemical drawing and reporting features.
The integrated Simplisma algorithm is highly interactive, enabling users to maintain control over the entire calibration process whether using UV-Vis, NIR, IR, or Raman data.
