TruTools Chemometric Software for the TruScan RM Handheld Raman Analyzer

Thermo Scientific TruTools is an add-on chemometrics software package that runs on the TruScan RM Handheld Raman Analyzer. TruTools provides a platform to implement customized chemometric models including PCA, PLS-DA, PCR and PLS algorithms onboard the handheld device. This solution allows method developers to implement advanced preprocessing of spectra, identification of qualitative differences between samples, and facilitate quantitative sample determination.

The TruScan RM analyzer provides robust non-contact and non-destructive scanning, quick material identity testing in the manufacturing plant at any stage of production and is designed to meet stringent good manufacturing practices (GMP) and 21 CFR Part 11 compliance requirements.

TruScan RM’s standard multivariate residual analysis decision engine can qualitatively identify most pharmaceutical materials directly. In some instances, sample complexity—highly similar chemicals, materials with purposeful variation in physical properties, and formulations with nearly similar component concentrations—yields highly overlapping spectra. For these materials TruTools can provide a greater signal-to-noise ratio to enhance qualitative and quantitative spectroscopic measurements.

Using TruScan RM with TruTools, a method developer can customize the acquisition parameters for laser power, detector exposure time, and number of spectral coadditions just like a benchtop instrument. TruScan RM automatically outputs standardized SPC files which can be directly imported into the Eigenvector Research, Inc. SOLO chemometric software package.

Within SOLO a method developer can:

• Designate the spectral ranges of interest
• Define common preprocessing of spectral data
• Choose an appropriate chemometric algorithm – qualitative or quantitative
• Process data to develop a working model
• Statistically validate the model with additional validation samples

The PCA, PLS-DA, PCR or PLS model is exported as an XML script using the Eigenvector Research, Inc. Model Exporter package. The resultant file is then embedded within a TruScan RM TruTools method as the instructions for data collection and analysis. The custom method is deployed in nearly identical fashion as a standard method on the analyzer.

In operation, TruTools methods are selected through standard TruScan RM menus without requiring chemometric or method development expertise by the end user. The custom TruTools method will then produce qualitative or quantitative results on board the TruScan RM. The ability to rapidly synchronize the data into standard reports is completely consistent with the standard TruScan RM workflow.