Appendix IX: Software
Manufacturer: Advanced Chemistry Development, Inc. (ACD Labs)
Product name: Impurity Resolution Management (IRM)
Database manager
New this year: IRM is new software building on the Spectrus platform
Primary features: Allows groups involved in drug development and CMC (chemistry manufacturing controls) to share information and collaborate easily. Available as separate product.
Suggested applications: Identify and characterize impurities for resolution and reporting
Primary benefits: Enables organizations to manage and share analytical and chemical knowledge in chemical context. Spectroscopists can unify disparate multi-technique analytical data to make faster, more confident decisions. All relevant information is available in a central searchable respository.
Unique features: IRM provides tools for teams comosed of process chemists, method development scientists, and analytical chemists; to enable faster and easier separation and identification of impurities with confidence.
Manufacturer: Bio-Rad Laboratories, Inc.
Product name: KnowItAll ATR/IR ID Expert; KnowItAll Raman ID Expert
Software for Raman and IR analysis
New this year: KnowItAll ATR/IR ID Expert and Raman ID Expert are completely new technologies that identify unknown infrared and Raman spectra.
Used for: Lab analysis
Available as separate product.
Suggested applications: Identification of unknown IR and Raman Spectra. With ATR/IR ID Expert and Raman ID Expert, the user simply opens an unknown spectrum and the software automatically performs single and multiple component searches as well as functional group analyses simultaneously and summarizes the results on a single screen.
Unique features: Spectral intelligence
Manufacturer: Bio-Rad Laboratories, Inc.
Product name: USP Spectral Library™
Databases
New this year: This is a completely new product; beta version released at Pittcon. The USP Spectral Library is a new interactive, authoritative, and comprehensive collection of spectral information on food and drug quality.
Used for: Lab analysis
Suggested applications: quality standards development, rapid screening for counterfeit and substandard foods, medicines, and dietary supplements, identification of raw materials and finished products
Benefits: Complies with 21 CFR Part 11; shows results of the QC comparison quantitatively and qualitatively; gives clear indicators as to whether the sample spectrum passes or fails the QC comparison; validates the sample QC comparison against the entire USP Spectral Library; provides access to USP monographs, certificates, and SDSs; displays the sample and USP reference spectra simultaneously; generates digitally signed reports. Manufacturers will be able to use the USP Spectral Library on the KnowItAll platform for raw material identification during routine quality control measures to confirm the identity of active pharmaceutical ingredients (APIs) and excipients used in their products.
Unique features: Spectral "fingerprints" characteristic of physical and chemical properties of reference standards, finished products, and raw materials, Independently validated by comparison against the measured spectra of the same compound by a third party as well, overseen by a global consortium of experts from regulatory, pharmacopeial, and industrial sectors. Available as separate product; 21CFR11 compliant.
Manufacturer: Horiba Scientific
Product name: ParticleFinder
Automated particle detection/analysis
New this year: New software module provides automated particle location, shape/size characterization, and Raman chemical identification.
Used for: Lab analysis
Suggested applications: Pharmaceutical, mining/geology, environment, contaminant ID
Primary benefits: Allows complete particle characterization on a single automated microscope platform.
Unique features: Compatible with all Horiba Scientific Raman microscopes. Available as separate product, 21CFR11 compliant, cGMP compliant.
Manufacturer: Operant LLC
Product name: Essential FTIR
Software package
New this year: Univariate quant, improved library search, and PCA. More file formats are supported.
Used for: Lab, process, handheld applications
Suggested applications: Any task involving optical and vibrational spectra. Convert, manipulate, analyze and transform spectra one-click batch processing of groups of spectra.
Primary benefits: Increase productivity, improve access to data, and eliminate the need for multiple software packages.
Unique features: A complete spectroscopy data processing package featuring batch processing and scripting, has a complete package of manipulations, corrections and analyses, including library search, smoothing, baseline correction, peak picking, integration, and many more. Built-in Python interpreter can read most instrument file formats, has batch file converste. Data can be exported directly to Excel or Matlab. Quantitative analysis includes the industry's most affordable CLS and PLS. Available as separate product, my be used in other equipment, cmpatible with other manufacturers' equipment.
Manufacturer: PerkinElmer
Product name: Spectrum Touch
WorkFlow Developer module
New this year: WorkFlow Developer module allows simple building of workflows for Touchscreen operation.
Used for: Lab, handheld analysis
Weight: 12 kg
Measurement mode: All
Software: Available as separate product, cGMP compliant
Suggested applications: Product screening, QA/QC testing, raw materials ID
Primary benefits: Ease of use with simple workflow screens. Faster insights into results with extended display flexibilty.
Unique features: Interface optimized for touchscreen operation, very simple workflow development, hugely extended results visualization options.
Manufacturer: Prosolia
Product name: FireFly 2.2 for Thermo
Software for processing data from Thermo mass spectrometers
New this year: Extracts and builds multidimensional data sets
Used for: Process applications
Special Features: Enables the processing of data acquired in arrays to generate chemical images of surfaces. Enables users to select ranges of data from systems of rich data sets containing secondary or tertiary dimensional information, and manipulate the data in several ways without truncating the data. Available as separate product, may be used in other equipment, compatible with other manufacturers' equipment.
Suggested applications: Chemical imaging applications
Primary benefits: Export data as chemical images capable of being opened in public-domain format. Chemical images compress experimental results, focusing on the data of interest.
The Big Review II: The Physical Mechanism of Infrared Absorbance and Peak Types
October 10th 2024In the second installment of “The Big Review,” we discuss the physical mechanism behind how molecules absorb infrared (IR) radiation. Because light can be thought of as a wave or a particle, we have two equivalent pictures of IR absorbance. We also discuss the quantum mechanics behind IR absorbance, and how this leads to the different peak types observed in IR spectrum.