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.