OPUS SearchIdentify SEARCH

OPUS Packages: SEARCH & IDENT

The search of spectral libraries is a powerful tool and represents the typical approach to identify spectra of unknown materials.

With the release of the OPUS 7.5 software the SEARCH package was completely revised including a new attractive design and strongly improved usability. New functions such as a powerful mixture analysis and the automated subtraction of a library spectrum for residual spectrum search enhance the identification power especially for multi-component spectra.

In addition to the simple and powerful info search inside spectral libraries an automated internet search of selected library info provides a comfortable way to get the most out of the identification result. As the findings of an analysis typically have to be documented in a report all search results can be exported into a clearly arranged analysis report.

Features:

  • Spectrum Search: comparison of query spectrum and library spectra using Bruker’s unique peak based standard algorithm or classical point-to-point correlation.
  • Residual Search: automated subtraction of a library spectrum for identification of additional bands in the sample spectrum. 
  • Mixture Analysis: identifies and quantifies single components in mixture spectra. A composite spectrum from the library component spectra and the difference spectrum between composite and query spectrum (=residual) visualizes the quality of the match.
  • Peak Search: search of user defined peak tables including intuitive set-up of peak tables by interactive peak pick on one or several reference spectra.
  • Internet Search: online search for any info term of a library spectrum.
  • Information Search: powerful and intuitive search of terms and numbers in the complete information matrix of one or several spectral libraries. Includes option for advanced info search for accurate discovery of specific information.
  • Setup and Editing of User Spectra Libraries: the user is guided through an intuitive setup procedure. Contains the option to import info tables from external programs by copy & paste.
  • Structure Search: option to search chemical structures (requires OPUS/STRUCTURE package)
  • Extensive Selection of spectral Libraries: libraries available from Bruker, ST Japan, Sadtler and FDM.
SEARCH result overview including compound informationSEARCH Report with spectra plots and compound information

Establishing standards of identity of raw materials, intermediates and products is an important task in many industries. As a common function of quality control laboratories, testing needs to insure that these standards are met for reasons of regulatory compliance and cost reduction.

Already a single miss-labeled or contaminated raw material can lead to significant costs e.g. due to necessary re-working of a product, disposal costs or loss of valuable manufacturing time. OPUS IDENT is a powerful tool to easily build identification libraries including many different materials.

 

Advanced algorithms and hierarchical classification structure allow both to establish the identity of a material and to confirm that it lies within the acceptable statistical range of variation, but can be distinguished from closely-related materials. The complete IDENT method is enclosed in a single method for easy implementation in QC environments.

OPUS/IDENT 3D score plot for visualization of different raw materials, intermediates or products

IDENT Key Features:

  • Easy Setup even with hundreds of materials.
  • Hierarchical Structure and multi-step evaluation through the library structure ensure identification of chemically similar materials.
  • One common Library for all materials measured with the same analysis technique, e.g. one for solids and one for liquids.
  • One Click Creation of suggested sub-library structure for overlapping groups.
  • Internal Validation using cross validation to separate groups for individual materials
  • External Test Set using independent positive and negative samples to prove the method performance.
  • Multiple Algorithms, spectral pre-treatments and factorization available as well as guidance for factor selection and score plots in 2D and 3D.
  • Class Assignment in case of non-separable groups due to high degree of chemical similarity or non-detectable spectral differences.
  • Multi Evaluation: Identification can be followed automatically by other evaluation steps, such as conformity tests and quantification cascades.
  • Protection of Method Files for usage with dedicated instruments and electronic signature in compliance with 21CFR11 requirements.

Conformity Test

Being part of the OPUS/IDENT package the conformity test uses the spectral variation between different lots of raw materials having been determined acceptable to define pass/fail thresholds at each spectral data point. A new raw material lot is deemed acceptable if its NIR spectrum lies within the individual material dependent established threshold. Any deviation in the NIR spectral intensity beyond the established threshold will give cause for the rejection of the questionable raw material.

Conformity Test Key Features:

  • Easy Method Setup with spectra tables, parameter page and graphical result plots.
  • Validation of Methods during optimization with an external Test Spectra data set.
  • Three different statistical Metrics with adjustable threshold sensitivities.
  • Multi Evaluation: Conformity test can be automatically performed after an identification step and followed by quantification cascades.
Conformity index plot