Pittcon Review, Appendix IX: Software

May 1, 2012

Additional information from the software section of the Pittcon Review article.

Manufacturer: Advanced Chemistry Development, Inc.

www.acdlabs.com/products/spectrus/workbooks/

Product name: ACD/Spectrus Workbooks

A portfolio of software tools

Description: Available as separate product, which may be used in other equipment.

Suggested applications: Analytical data handling for spectroscopic and chromatographic data (processing, analysis, interpretation, and reporting.

Primary benefits: The convenience of working with multiple analytical techniques (NMR, LC/UV/MS, IR, Raman, and more, from most instrument vendors in one application). The ability to use powerful algorithms to analyze data and extract chemically relevant answers, the ability to store, retain, re-use and share specialist knowledge, store spectra together with relevant structures, reactions, schemas, spectral assignments and annotations. Contains Coblentz spectral library.

Manufacturer: Advanced Chemistry Development, Inc.

www.acdlabs.com/products/spectrus/workbooks/

Product name: The Coblentz Society Infrared Spectral Collection

A database of infrared spectra

Suggested applications: IR and Raman spectroscopy (Spectral analysis, searching, interpretation, reporting, and databasing).

Primary benefits: work with multiple analytical techniques in one application. Capture knowledge by creating and storing spectrum-structure correlations, access to the Coblentz Infrared Spectral collection, including NMR, LC/UV/MS, IR, Raman.

Unique features: Contains over 9500 reviewed IR spectra, support of most instrument vendor data formats. Spectra can be stored together with relevant structures, and other information. Share chemical context and specialist knowledge.

Manufacturer: Bio-Rad Laboratories

www.knowitall.com

Product name: KnowItAll Informatics System, Version 9.0

Product type: Spectroscopy software

For: Laboratory analysis, search, analysis, data management for IR, NMR, MS, Raman, NIR, UV-vis, and chromatography data

Special features: KnowItAll 9.0 allows users to store spectra in a user database at the precise range and resolution at which each spectrum was measured rather than being forced to conform to a fixed range and resolution for the entire database

Primary benefits: Bio-Rad's KnowItAll provides a combination of software tools and data, enables data management, search, analysis, structure drawing, and reporting. Includes over 1.3 million spectra.

Unique features: Can combine data from different techniques to be used by researchers dealing with one or multiple techniques; handle multiple data formats from multiple vendors; integrated toolsets for analysis, search, data management, reports, structure drawing.

Manufacturer: BioTools, Inc.

www.btools.com

Product name: ComputeVOA

Software Accessory: Computational Software

Description: The first all-in-one package for the calculation of VCD and ROA spectra. Optimized for an all encompassing conformational search, seamless integration with Gaussian09 and plotting of calculated spectra.

Special features: Available in single processor and multi-processor mode.

Available as special product, used in other equipment

Suggested applications: Calculations of IR, vibrational circular dichroism (VCD), Raman and Raman optical activity (ROA) spectra for structural determination.

Primary benefits: Combines three software packages into one thus simplifying and speeding up theoretical calculations. Exclusive conformational search leads to robust results the first time around.

Unique features: Available in single processor and multiprocessor mode.

Manufacturer: Fiveash Data Management, Inc.

www.fdmspectra.com

Product Description: Raman spectral libraries and IR/ATR spectral libraries

Manufacturer: Hitachi High Technologies America, Inc.

www.hitachi-hta.com/spectroscopy

Product name: FL Solutions 4.1

Available as: Applications software for the Hitachi F-2700 Fluorescence

Spectrophotometer: Software media and user manual

For: Laboratory analysis

Measurement mode: Fluorescence: Wavelength scan, time scan, photometry, 3-D wavelength scan

Special accessory design: FL Solutions 4.1 for Windows 7 32 bits

Special features: Report generation, automatic export data to Excel. Available as a special product.

Suggested applications: Fluorescence applications in biology research, pharmaceutical QC, environmental analysis, materials research.

Primary benefits: Compatible with Windows 7 32 bits and Office 2010

Unique features: Wavelength scan in photometry mode, support for advanced accessories.

Manufacturer: Edax

www.edax.com

Product name: TEAM Pegasus

Component-Software

For: Lab and process applications

New this year: New software interface, with Smart Features to optimize setup, data collection, and measure data quality

Accessory/component: Works with EDS and EBSD detectors

Suggested applications: All EDS and EBSD applications

Primary benefits: Ease of use, SMART Features, EBSD for novice users, confidence index, dynamic maps, full integration

Unique features: Time Machine, Smart Camera

Manufacturer: Eigenvector Research Inc.

www.eigenvector.com

Product name: PLS Toolbox for use with MATLAB

Advanced Chemometrics Software for use with MATLAB

Software Compatible with other manufacturers' equipment.

Suggested applications: Chemometrics, pattern recognition, classification linear and nonlinear regression, design of experiments, image analysis, and EMSC.

Primary benefits: Advanced data processing, trend analysis and visualization; export results.

Unique features: GUIs and command line functionality

Manufacturer: Eigenvector Research Inc.

www.eigenvector.com

Product name: Solo

Stand-alone advanced chemometrics software

For: Laboratory, process, handheld

Suggested applications: Same as PLS Toolbox

Unique features: Point-and-click user interfaces. Multivariate image analysis and EMSC. Ability to export models for implementation elsewhere.

Manufacturer: Eigenvector Research Inc.

www.eigenvector.com

Product name: MIA Toolbox

Advanced multivariate image analysis add-on for PLS Toolbox and Solo

Suggested applications: Multivariate image analysis, pattern recognition, classification linear and nonlinear regression, trend analysis, visualization

Primary benefits: Advanced data processing and analysis, ability to export models and results.

Manufacturer: Eigenvector Research Inc.

www.eigenvector.com

Product name: Solo Predictor

Prediction engine for PLS Toolbox and Solo models

Suggested applications: Application of PLS Toolbox and/or Solo models for process monitoring, anomaly and target detection: Models include pattern recognition (PCA, PARAFAC), classification (SIMCA, Cluster Analysis, PLS-DA), quantification regression (PLS, CLS)

Primary benefits: Fast deployment of advanced chemometrics solutions.

Unique features: Wide range of interfacing options simplify connection to existing clients and data management systems.

Manufacturer: Eigenvector Research Inc.

www.eigenvector.com

Product name: Model Exporter

Export PLS Toolbox and Solo models in script form

Suggested applications: Export PLS Toolbox and/or Solo models for use in third party applications, for example, MATLAB, Octave, TCL, or Symbion.

Primary benefits: Fast deployment of advanced chemometrics solutions in a wide variety of environments.

Unique features: Easy to follow scripts for quick development of stand-alone applications.

Manufacturer: Horiba Scientific

www.horiba.com/scientific

Product name: LabSpec6

Raman software application

For: Lab and process analysis

New this year: Newly designed interface with an intuitive data browser. Fully integrated multivariate analysis module, increased ultra fast "on the fly" data processing, customizable report generation tool.

Special features: LabSpec 6 enhances the functionality of its earlier LabSpec versions, to offer comprehensive data acquisition, processing and display functionalities for HORIBA Scientific's full range of Raman, cathodoluminescence (CL) and photoluminescence (PL) spectrometers.

Software is available as separate product, 21CFR11 compliant.

Suggested applications: Raman, photoluminescence (PL) and cathodoluminescence (CL) spectroscopic data processing, data analysis and data display for all applications

Primary benefits: LabSpec 6 offers a single software environment for data acquisition, data processing, data analysis and display.

Unique features: Recordable "Methods" module, "methods" can be stored, edited and run as desired, fully integrated multivariate analysis (MVA) module (CLS, PCA, MCR, HCA, DCA and PLS), customized report templates, "one click" printing.

Manufacturer: Operant LLC

www.essentialFTIR.com

Product name: Essential FTIR

Product type: Software for processing molecular spectroscopy data

For: Laboratory and process analysis

Special features: Essential FTIR is a spectroscopy data processing package featuring easy batch processing and scripting. It imports over twenty-five instrument file formats, and can convert between formats. Data can be exported directly to Excel or Matlab. Quantitative analysis includes the industry's most affordable CLS and PLS. A complete package of manipulations, corrections and analyses includes library search, smoothing, baseline correction, peak picking, integration, and many more. A 30-day trial can be downloaded from the website.

Manufacturer: Silk Scientific, Inc.

www.silkscientific.com

Product name: UN-SCAN-IT - graph digitizing software

Product type: Graph digitizing computer software

New this year: Available for Windows-7 and for MacIntosh

For: Laboratory analysis

Description: Software available as separate product, may be used in other equipment, compatible with other manufacturers' equipment.

Suggested applications: Converts hard copy graphs and spectra to (x,y) data

Manufacturer: Symbion Systems, Inc.

www.gosymbion.com

Product name: SII-TFTD01 TruProcess Driver

Software driver for process analysis

Special features: Enables the Thermo Scientific TruProcess near-IR analyzers to be operated using the Symbion-DX or RX Process Analytical Software Suites. Software available as separate product, 21CFR11 compliant, may be used in other equipment, compatible with other manufacturers' equipment.

Suggested applications: On-line chemical composition monitoring, drying and blending.

Unique features: enables data collection, control, chemometric execution, trending, and reporting by means of the TruProcess analyzer.

Manufacturer: Symbion Systems, Inc.

www.gosymbion.com

Product name: Symbion-EX

Instrumentation software for laboratory, on-line chemical composition monitoring

Special features: Provides rapid and continuous monitoring of chemical processes, configuration and control of all aspects of a process analytical system.

Software: Available as separate product, 21CFR11 compliant, May be used in other equipment, compatible with other manufacturers' equipment.

Primary benefits: Economical software package for the on-line deployment of methods developed using the Symbion-DX or RX process analytical software suites.

Unique features: Control, data collection, chemometric execution, trending, and reporting of process systems

Manufacturer: Thermo Fisher Scientific

www.gramssuite.com

Product name: GRAMS spectroscopy software suite (GRAMS, GRAMS IQ, GRAMS Convert)

Data analysisSoftware: capture, process, report and manage data

New this year: Windows-7 32 and 64-bit compatible

For: Laboratory and process analysis

Special features: CFR21 Part 11 compliant, available electronically. Accepts data from over 180 types of instruments, converts to common format. Available as separate product, cGMP compliant, Compatible with other manufacturers' equipment.

Suggested applications: Academia, government, pharmaceuticals, agriculture, food and beverage, mining, oil and gas, water and environmental

Primary benefits: Reduces the need for multiple vendor software packages and the associated costs of training.

Unique features: Regular updates to new instrument data formats supported, Webinar-based training, eServices portal with KnowledgeBase and Support services, free downloads available at the company's website.