Thermo Scientific ValPro for Antaris: TQ Analyst Algorithms - Validation tools for your software and chemometric methods

Importance of the topic

Spectroscopic analysis in regulated environments relies not only on robust hardware but also on mathematically sound chemometric algorithms. Verifying and documenting the correct implementation of quantitative and qualitative algorithms is essential for regulatory compliance, reproducible results, and confidence in decision-making across pharmaceutical, food and beverage, and chemical manufacturing laboratories. Tools that facilitate independent validation of algorithms and chemometric workflows reduce audit risk, shorten validation timelines, and lower lifecycle costs of analytical methods.

Objectives and overview of the product

This document describes Thermo Fisher Scientific’s ValPro for Antaris and the TQ Analyst algorithm verification package. The primary objectives are to provide end users with:

• A formalized mechanism to verify the mathematical integrity of the algorithms embedded in TQ Analyst and related FT‑NIR software components.
• Documentation and Excel-based templates that allow external re-calculation and validation of algorithm outputs.
• Reduced effort and cost associated with demonstrating compliance for commercial off-the-shelf (COTS) software in regulated settings.

The package targets users of Thermo Scientific Antaris FT‑NIR systems and includes written algorithm descriptions plus over 40 algorithm examples implemented in Microsoft Excel spreadsheets for independent verification.

Applied instrumentation

The materials and tools are designed around Thermo Fisher Scientific software and instrumentation, specifically:

• Antaris FT‑NIR spectrometer (Thermo Scientific) – primary measurement instrument.
• TQ Analyst software – chemometric analysis and quantitative modeling environment.
• ValPro system qualification package – formal software verification/validation support for regulated environments.
• RESULT analysis software and ValPro qualification materials – parts of the validated software ecosystem.
• Microsoft Excel – spreadsheets provided as executable templates for algorithm verification and for documenting calculations externally.

Methodology and algorithm verification approach

The ValPro/TQ Analyst algorithms package provides:

• Written algorithm descriptions with stepwise mathematical formulas suitable for reimplementation or peer review.
• Spreadsheet templates that reproduce algorithmic workflows so users can independently verify numerical outputs (for example, calibration coefficients, scores, loadings, residuals).
• Automated algorithm verification utilities to compare software outputs to expected results and flag discrepancies.

An example algorithm documented in the material is Principal Component Regression (PCR). The documented PCR workflow includes an iterative procedure for selecting principal component scores, normalizing score vectors, and computing loadings and regression coefficients. Other covered algorithm categories include classic least squares (CLS), partial least squares (PLS), similarity/distance matching for qualitative classification, peak measurement routines, baseline correction, and common spectral pretreatments such as derivative calculations.

Main results and discussion

Key takeaways from the ValPro/TQ Analyst documentation and tools:

• Comprehensive algorithm coverage: More than 40 algorithms and methods are described and implemented in spreadsheets, enabling users to validate a broad set of chemometric functions used in FT‑NIR analysis.
• Transparent calculations: The spreadsheet approach exposes intermediate steps (e.g., score vectors, norms, loading computations) so auditors or independent reviewers can trace results to first principles.
• Regulatory readiness: The combination of formal software testing (as part of Thermo Scientific’s development process) and the ValPro documentation provides a practical route to satisfy many regulatory validation requirements for COTS software.
• Reduced validation burden: By providing prebuilt verification examples and automated checks, the package shortens the time and effort necessary to validate chemometric models for production use.

Discussion points for practitioners:

• Reproducibility depends on consistent preprocessing: Implementation details for baseline correction and derivative pretreatments materially affect model parameters; the spreadsheets help ensure the same sequence of preprocessing is applied when validating outputs.
• Model maintenance: Independent verification assists in model transfer and software upgrades, since numerical equivalence of algorithms can be rechecked after updates.
• Limitations: Excel-based verification is powerful for arithmetic validation and small datasets, but large-scale model development may require additional software tooling and numerical precision checks (double precision, matrix conditioning) beyond spreadsheet capabilities.

Benefits and practical applications

The ValPro/TQ Analyst verification resources provide practical benefits to analytical laboratories:

• Audit support: Clear algorithm documentation and spreadsheet reproductions facilitate responses to regulatory auditors and internal quality teams.
• Confidence in analytical results: Independent re-calculation builds trust that chemometric outputs (e.g., predicted concentrations, classification decisions) are mathematically sound.
• Lower compliance cost: Prebuilt validation materials reduce the effort needed to demonstrate algorithm integrity for GMP, GLP, or other regulated frameworks.
• Training and knowledge transfer: Spreadsheets act as pedagogical tools for analysts learning chemometric workflows and for internal SOP development.

Future trends and potential uses

Several developments are likely to augment the value of algorithm verification tools in the near term:

• Integration with automated model governance: Linking verification artifacts to model registries and version control systems will streamline lifecycle management and audits.
• Migration to higher-precision and scalable validation platforms: As datasets grow, reproducing algorithmic behavior using scientific computing environments (Python, R, MATLAB) with test suites will complement spreadsheet checks.
• Machine learning and hybrid models: Validation frameworks will need to evolve to cover nonlinear models, ensemble methods, and deep learning approaches that are increasingly used alongside PLS/CLS.
• Cloud-based reproducibility: Cloud-hosted verification services could allow on-demand validation runs, centralized audit logs, and collaborative reviews across distributed teams.
• Standardization of spectral pretreatment and reporting: Community-driven standards for reporting preprocessing steps and validation artifacts will reduce ambiguity in algorithm interpretation and ease regulatory review.

Conclusion

Thermo Scientific’s ValPro for Antaris and the TQ Analyst algorithms package provide a structured, transparent approach to verifying chemometric algorithms used in FT‑NIR analysis. By combining detailed algorithm descriptions with executable Excel templates and qualification documentation, the package helps users demonstrate mathematical integrity, satisfy regulatory expectations for COTS software, and reduce the time and cost of validation. While spreadsheets are ideal for arithmetic verification and educational purposes, larger-scale or more complex modeling workflows will benefit from complementary verification strategies in high-performance computing environments.

Reference

The summary is based on product documentation describing Thermo Scientific ValPro for Antaris and TQ Analyst algorithm materials, including algorithm descriptions, Excel verification templates, and software qualification guidance provided by Thermo Fisher Scientific.