Thermo Scientific SolstiX XRD Software with Security Suite

Importance of the topic

The integrity, traceability and controlled access to X-ray diffraction (XRD) data are critical for regulated laboratories—particularly in pharmaceutical, materials certification and quality control environments where electronic records must meet 21 CFR Part 11 requirements. Integrating robust security features directly into XRD data acquisition and analysis software reduces regulatory risk, strengthens auditability, and preserves the scientific reproducibility of raw and processed data.

Objectives and overview of the product

This document presents Thermo Scientific SolstiX XRD Software with Security Suite for the ARL EQUINOX diffractometer range. The package is designed to enable laboratories to achieve and demonstrate compliance with 21 CFR Part 11 by providing: controlled user access, cryptographic digital signatures, immutable audit trails, secure raw-data archival, centralized policy administration, and detailed event logging. The Security Suite integrates with Windows authentication and can be administered locally or via a dedicated Security Administration Server for enterprise deployment.

Methodology and implemented features

The Security Suite is implemented as an integrated module of SolstiX Software and a separate Thermo Scientific Security Administration Server. Key functional elements include:

• Access control: per-user permissions govern access to software functions, menu items, instrument control, macros and add-on packages.
• User authentication: re-authentication of the logged Windows account when launching the software or applying digital signatures.
• Digital signatures: files are signed using secure hashes that are encrypted to detect tampering and establish signer responsibility.
• Audit trails: immutable spectral data processing histories are embedded in data files and include user name, date/time (with GMT reference), change reasons and processing steps.
• Event logging: detailed logs capture program activity, file creation/modification/renaming/deletion, sign/failed-sign events, and Security Server database changes—even when SolstiX Software is not running.
• Raw data retention: automatic saving of raw interferograms (sample and background) and final analysis data to allow full experiment reproduction and troubleshooting.
• Policy controls: server-side settings to prevent overwriting, require signatures on saves, enforce reason entry on data changes, lock workstations after inactivity, and disable copying/printing of unsaved data.
• Storage and retrieval: multiple archival and retrieval options, automatic archival, and export of spectra and reports in graphical formats for external review.
• Product development controls: the software was developed under a Product Development Process with traceability, revision control and validation documentation to support regulatory review.

Used instrumentation

The Security Suite is intended for use with Thermo Scientific SolstiX Software running on ARL EQUINOX X-ray diffractometers. Administrative control is provided by the Thermo Scientific Security Administration Server application, which can operate locally on the XRD workstation or centrally as a server for multiple instruments.

Main results and discussion

This product description documents a software-based approach (rather than a study with experimental data) that builds regulatory controls into the XRD data lifecycle. The major outcomes for a regulated laboratory are:

• Enhanced data integrity: cryptographic signing and embedded non-editable processing histories ensure that data provenance and modifications are traceable and verifiable.
• Strengthened accountability: per-user authentication and signature meaning controls link actions and saved records to specific individuals and roles.
• Comprehensive auditability: combined spectral histories and system event logs provide the evidence auditors require to review record creation, modification and access.
• Operational flexibility with control: administrators can configure user-facing functionality to maximize productivity while locking policies to prevent unauthorized changes.

Discussion points and caveats:

• Thermo Fisher emphasizes that software controls alone do not guarantee compliance: organizational policies, procedural controls and best practices for computer security are still required.
• Closed-system operation using Windows authentication simplifies password management and leverages existing Windows policy settings (password aging, lockout), but secure administration of the Windows environment is essential.
• Integration with laboratory-wide information systems or LIMS was not described in detail; enterprise deployments may require additional interfacing work and validation.

Benefits and practical applications

Primary benefits for laboratories include:

• Regulated industries (pharmaceutical QC/QA, contract testing laboratories, materials certification) gain a clear path to support 21 CFR Part 11 requirements for XRD records.
• Reduced audit preparation time because user, processing and system event histories are embedded with data and available for human-readable review and printing.
• Improved reproducibility: retained raw interferograms and final format data facilitate independent reanalysis and troubleshooting.
• Centralized administration: Security Administration Server enables consistent policy enforcement across instruments and users.

Practical applications include release testing, stability studies, method validation records, material identification and forensic/materials failure investigations where demonstrable chain-of-custody and data integrity are required.

Future trends and possibilities for use

Potential future directions and enhancements that would increase utility in regulated environments include:

• Deeper integration with LIMS and electronic laboratory notebook (ELN) platforms to centralize recordkeeping and simplify traceability across analytical modalities.
• Support for modern centralized logging and SIEM tools to enable advanced monitoring and automated anomaly detection for security and audit readiness.
• Cloud-enabled secure archival options with certified encryption standards and tamper-evident storage to support distributed enterprise workflows.
• Stronger interoperability with regulatory frameworks beyond 21 CFR Part 11, for example EU Annex 11, ISO standards and regional data-protection regulations.
• Automated validation support and enhanced reporting templates to streamline qualification and regulatory submission packages.

Conclusion

Thermo Scientific SolstiX Software with Security Suite provides a comprehensive suite of software controls that address key technical elements of 21 CFR Part 11 for XRD data: authentication, digital signatures, immutable audit trails, raw-data preservation and centralized policy administration. While these technical safeguards materially reduce regulatory risk and facilitate audit readiness, full compliance also requires organizational procedures, secure IT practices and documented validation. For laboratories using ARL EQUINOX instruments, the Security Suite offers a practical route to strengthen data integrity and accountability while maintaining operational efficiency.

Reference

Thermo Scientific SolstiX XRD Software with Security Suite brochure (Thermo Fisher Scientific, 2020).