OPUS: Latest Release

QUANT3 - Multivariate Calibration: QUANT3 is for development of multivariate calibrations and provides a project structure for managing spectral data and creating models. There are interesting features and automated steps which allow a smooth workflow. Besides the established PLS algorithm two new algorithms are available: Support Vector Regression (SVR) and Local Regression (LR) which provide more capabilities for heterogeneous data sets and non-linear data.

Project-Based Design: All models, spectra, and results are stored in a single file, simplifying data management.

Data Handling & Validation

Spectra Loading: Supports bulk import from folder trees from different base paths.

Component-Specific Processing: Components are managed individually with handling of missing reference data.

Dataset Splitting: Uses Kennard-Stone algorithm either by reference values even with automatic handling of missing data, or PCA scores.

• Validation Strategy:
  
  Third Dataset: Enables real-time performance checks during model development.
  
  External Validation Set: Manually assignable, excluded from automated splitting, used for testing new data against existing models.
  
  

QUANT3 - continue

Algorithmic Enhancements: Two new algorithms

Support Vector Regression (SVR): Handles heterogeneous and non-linear data

• Kernel based algorithm capturing non-linearities
• Parameters are handled and optimized by an automated grid search within user-defined limits
• Based on PLS scores and requires PLS modeling before but enables full control of the data beforehand and an outlier detection based on the underlying PLS model

Advantages (SRV)

• Deterministic and suitable for pharma
• Works with similar dataset sizes as PLS 

Local Regression (LR): Handles heterogeneous and non-linear data, dynamic modeling

• Library-Based Modeling: Uses compressed spectra and model-free libraries
• PLS Rank Setting: Global (patented approach) or automated per component

Advantages:

• Easy library updates
• Single model for multiple products

Limitations (LR):

• Needs hundreds of samples and is sensitive to data distribution 
• Not robust for minor components and not for pharma use 

THz Measurement: The new THz measurement function for verTera (THz extension of VERTEX NEO vacuum spectrometers) introduces a modernized interface, now seamlessly integrated as a standard OPUS feature. Users benefit from enhanced control options: for vacuum control a dedicated control page is included within the THz dialog. Additionally, for spectrometers equipped with a sample wheel or sample shuttle, users can conveniently select the sample position via the advanced settings page-streamlining setup and improving measurement flexibility.

Interference Solver: By leveraging measured data that contains interference patterns, the solver can accurately determine either the layer thickness when the refractive index is known, or vice versa. This dual-mode flexibility enables users to extract critical optical parameters with greater precision and efficiency.

Support of new Instrument and OVP-X for TANGO II: OVP-X is responsible for the calibration, testing and qualification of TANGO II spectrometers. As such, it provides a comprehensive, reliable and simple calibration and qualification management for TANGO II configurations and makes the setup of new sampling modules easier than before.

All the features at one glance

• Autonomous Composition Identifier, or A.I.D.
• Product Measurement Workflow
• Trend View
• ONet Client Functionality
• The Tutorial Center

Autonomous Composition Identifier, or A.I.D.

Fast and reliable analysis function for complex mixtures and pure substances. The new Composition-ID function is a completely new designed spectra search tool for mixtures and pure components. It requires no input for the expected number of components, provides a multitude of results in one run and automatically selects the one that fits best.   

Product Measurement Workflow

The product measurement workflow enables fast and efficient measurement and evaluation of various samples. Each product precisely defines the measurement and evaluation process and can include an image to facilitate easy navigation within the workflow. Individual products can also be added directly to the home screen for quick access. The result view consolidates multiple results and visually highlights predefined warning and alarm limits for better clarity and decision-making. 

Trend View

The trend view enables the visualization of various result types obtained from product measurements, including Quant 1, Quant 2, and Quick Compare. Outliers, such as those exceeding warning or alarm limits, are clearly highlighted graphically. Users can select different time ranges for analysis and export results in CSV format.

ONet Client Functionality

OPUS TOUCH can serve as an ONet client for ONet 4.0, enabling centralized setup, administration, and control of a network of FTIR instruments from any remote location worldwide.

• Data Exchange: Products can be received from the ONet server, and spectra and results can be uploaded back to it. This integration ensures streamlined operations, robust data access, and efficient instrument network management.
• Local Accessibility: All data and required files remain available locally, allowing for uninterrupted sample analysis even during network downtime.
• User Management: User rights are managed via ONet, with fine-tuning possible directly on the client.
• Monitoring: ONet receives status updates and PQ/OQ reports from connected clients.

The Tutorial Center

The tutorial center, accessible via a new icon in the upper-right corner of the screen, offers a library of video tutorials covering a wide range of TOUCH functions. Context-specific videos are displayed based on the currently active view, ensuring relevant guidance. All tutorials include both audio and subtitles, providing a user-friendly and accessible learning experience.

New BRAVO handheld Raman features include:

• BRAVO Web Access: A secure https interface enables to access system information, licensing functionality, EAP-TLS certificate management and a BRAVO screen sharing functionality.
• BRAVO Viewer: The secure https web access enables screen sharing of the BRAVO GUI as well as full remote control of the BRAVO software via a web browser.
• Device Diagnostics: Updated device diagnostics functionality for fast and easy access to performance status information.
• EAP-TLS WiFi Authentication: Support of EAP-TLS protocol with custom certificates.
• Service Mode: New service mode functionality to enable flawless maintenance by Bruker service.
• NTP time server connection: A new option for controlling the system date & time is the stand-alone connection to a NTP time server.
  
  
  

New ONET 3.1 features include:

• New, modern Web User Interface
• Faster and more efficient communication with ONET clients
  

• Easy assignment of reference values via .csv import.

New CMET 3.1 features include:

• Online BIAS, recipe control (simplified handling for batch processes) and CMET as a Service.
• Emission Head Q412-series and its additional single-source mode is supported.
• Trend Chart with a new interface, login functionality and database connection.