Appendix XI: Software

May 1, 2013

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

Manufacturer: Advanced Chemistry Development, Inc. (ACD/Labs)

Acdlabs.com

Product: ACD/Spectrus DB

Software package

New this year: ACD/Spectrus DB is the new powerful databasing system at the core of the ACD/Spectrus Platform

Available as separate product, compatible with other manufacturer's equipment.

Suggested applications: Analytical and chemical knowledge management

Primary benefits: Collect disparate analytical data in a homogeneous environment (multi-technique, multi-vendor). Share analytical intelligence and collaborate more effectively. Search, re-use and re-apply LIVE analytical data.

Unique features: ACD/Spectrus DB is a multi-vendor & multi-technique (IR, Raman, LC/MS, GC/MS, NMR, and other analytical techniques) environment that aims to make analytical data useable beyond its initial specific purpose. The system can be configured and customized to auto-process and interpret data straight from the instrument.

Manufacturer: Bio-Rad Laboratories, Inc.

bio-rad.com

Product: KnowItAll Spectroscopy Software, Version 9.5

Software and Database Solutions for Spectroscopy

New this year: Spectral Search now offers enhanced ability to visualize results from simultaneous searches. Mixture Analysis offers a choice of algorithm, Spectral Viewing includes different spectral x-axis zoom zones, spectrum overview pane, expanded ability to create macros in all analytical techniques, Structure Drawing includes tool to flip fragments in a molecule and support additional file formats.

Used for: Lab analysis

Measurement Mode: For IR, Raman, NIR, NMR, MS, UV-Vis spectroscopy and chromatography

Compatible with other manufacturers' equipment

Suggested applications: Spectral identification, verification, and classification in a wide range of applications such as polymers, pharmaceutical, industrial, environmental, forensics, etc.; spectral data management

Primary benefits: Bio-Rad offers KnowItAll software and database solutions for spectroscopy and chromatography. A fully integrated software package that provides researchers multiple tools for handling and analyzing data from multiple instruments and multiple formats, includes database building and management, search, analysis, structure drawing, and reporting all within a single user interface, Ease in managing data from multiple spectral techniques

Unique features: The user can transfer information from one tool to another, and move from one task to the next without having to leave the main interface or open another program. Tasks are performed using logically grouped "toolboxes." All the tools are located in a single, integrated environment. Combining tools and data into one system, Provides greater ability to extract knowledge from data.

Manufacturer: Bio-Rad Laboratories, Inc.

bio-rad.com

Product: Bio-Rad Spectral Databases

Spectral Database Solutions

New this year: The most recent additions to the collection include: New ATR-IR databases for controlled & prescription drugs, nutraceuticals (671 spectra)

inorganics, organometallics, plasticizers, polymers & monomers, Raman, NMR, XNMR

Used for: Lab analysis

Compatible with other manufacturers' equipment

Suggested applications: Spectral identification, verification, and classification in a wide range of applications such as polymers, pharmaceutical, industrial, environmental, forensics, etc.

Primary benefits: High-quality, high-resolution data, comprehensive collections, cost effective access to entire data collections, records include auxiliary properties such as chemical structure, source of sample, etc.

Manufacturer: Fiveash Data Management, Inc.

fdmspectra.com

Product name: FDM ATR Dyes

Product type: ATR/FTIR Library

New this year: This new library of 340 dye spectra covers 170 common dyes

Used for: Lab, handheld/portable analysis

Special Features: The spectral range is 4000 – 400 cm-1 (diamond) and 4000 – 600 cm-1 (Ge). The chemical name index has common dye names and both CI numbers and CAS number for many entries. Many spectral library formats are supported. Users can see what the spectra look like without the artifacts. Other commonly used crystals available include Se, ZnS and Si.

Available as separate product, may be used in other equipment, compatible with other manufacturers' equipment.

Suggested applications: product failure analysis, competitive analysis, questioned documents and forensic trace analysis, dyes and inks in general.

Primary benefits: Spectra were run on a modern, heavy duty ATR accessory with a monolithic diamond crystal providing a wider spectral range reaching down to 400 cm-1. We know of no other ATR dye libraries with such a wide spectral range. Also contains artifact-free spectra collected on a Ge ATR crystal.

Unique features: Spectra run using both diamond and germanium (Ge) ATR crystals. Ge ATR crystals eliminate artifacts seen.

Manufacturer: Fiveash Data Management, Inc.

fdmspectra.com

Product name: FDM ATR Polymers

ATR/FTIR Spectral Library

New this year: Library of 800 ATR/FTIR spectra was run in 2012 and 2013 and covers a wide range of polymers, monomers, plasticizers and polymer additives.

Used for: Lab, Handheld/portable analysis

Special Features: The spectral range is 4000 – 400 cm-1. We know of no other ATR polymer libraries with such a wide spectral range. The chemical name index includes CAS or IUPAC-style chemical names and CAS numbers for the polymers, monomers and plasticizers. Many polymers are listed with Tg, Mn and Mw values. The polymer additives are listed with their trade names. Many spectral library formats are supported.

Available as separate product, may be used in other equipment, compatible with other manufacturers' equipment.

Suggested applications: product failure analysis, competitive analysis, and all manner of problems related to polymers, adhesives, sealants and plastics.

Primary benefits: The spectra were collected on a modern, heavy-duty ATR accessory with a monolithic diamond crystal that greatly reduces phonon bands, spectral range to 400 cm-1.

Manufacturer: Fiveash Data Management, Inc.

fdmspectra.com

Product names: FDM ATR Retail A&S, FDM Raman Retail A&S

ATR/FTIR Spectral Library, Raman spectral library

New this year: Two new libraries of 400 ATR/FTIR & Raman spectra for commercially available adhesives and sealants includes acrylics, cyanoacrylates, epoxies, latexes polyethers, silanes, silicones, urethanes, cured multi-component products such as epoxies resins and hardeners, and more..

Used for: Lab, handheld/portable applications

Special Features: Samples are retail products from market leaders such as 3M, DAP, Elmers, Loctite and many others. Sample applications types include all manner of glues, threadlockers, caulks, cements.

Available as separate products, may be used in other equipment, compatible with other manufacturers' equipment.

Suggested applications: product failure analysis, packaging failure analysis, competitive analysis, problems related to adhesives and sealants.

Primary benefits: ATR spectra were collected on a modern, heavy-duty ATR accessory with a monolithic diamond crystal down to 400 cm-1. Raman spectra measured using 780 nm laser with a S/N goal of 1000. Resolution is 4.3 cm-1 at 1000 cm-1.

Unique features: These Libraries can also be used in conjunction with other newly-released FDM libraries.

Manufacturer: Fiveash Data Management, Inc.

fdmspectra.com

Product name: FDM Raman Inorganics

Raman Spectral Library

New this year: This library of 430 Raman inorganic spectra (inorganic oxides, oxide anions, common and uncommon inorganic compounds and their hydrates & organometallics), were run with a very wide spectral range of 3400 to 50 cm-1.

Used for: Lab, Handheld/portable applications

Measurement Mode: Raman

Specialty accessory description: N/A

Special Features: (portability, equation transfer, battery powered) N/A

Software: N/A

Available as separate product, may be used in other equipment, compatible with other manufacturers' equipment

Suggested applications: product failure analysis, competitive analysis and those working in minerals, inorganics, gemology, semiconductors, electronics, optics and material science.

Primary benefits: covers the full spectral range down to 50 cm-1. using 780 nm laser. S/N = 1000. Resolution is 4.3 cm-1 at 1000 cm-1. The exceptionally wide spectral range gives scientists access to distinctive peaks important for the ID of minerals and inorganics and the analysis of materials containing them.

Unique features: Chemical identifiers available are CAS or IUPAC names, molecular formula and a CAS number. Spectra include many excellent peaks below 200 cm-1. We know of no other Raman library with a lower limit of 50 cm-1. This library is a complement to other FDM libraries

Manufacturer: Renishaw Inc

Renishaw.com

Product name: WiRE 4 (Windows-based Raman Environment)

Software for Renishaw Raman microscopes.

New this year: WiRE 4 now supports massive Raman datasets, containing millions of spectra, enabling users to create rich, high-definition, Raman chemical images.

21CFR11 compliant

Suggested applications: High-definition chemical images, such as biology, pharmaceuticals, and geology.

Primary benefits: Allows the benefits of Raman spectroscopic analysis to be fully realized for structurally complex inhomogeneous samples

Unique features: WiRE 4 can handle datasets of over 10 million spectra – over 10 GB of data.

Manufacturer: Shimadzu and Integrated Analysis Inc.

shimadzu.com

Product name: i3D

Enterprise Informatics Service

New this year: a turn-key, secure software package that gives the researcher not only unprecedented data processing speeds, but ultimate access and collaboration capabilities.

Special features: laboratory data can be automatically uploaded from instruments to cloud and processed on the cloud.

Used for: Lab applications

Software: Available as separate product,

Suggested applications: Proteomics, metabolomics, genomics

Primary benefits: Speed workflow execution, file searching and data mining, users can quickly access all of their data, and share it globally, all major data file formats, guaranteed file integrity, scalable to terabytes

Unique features: securely upload terabytes worth of lab data from multiple instruments, Process data 100x faster than conventional techniques, increase protein identification rate with low (~1%) false discovery rates, satisfy publication guidelines, user-driven querying interface, custom module creation, storage expansion, built-in security and backups

Manufacturer: Shimadzu and Integrated Analysis Inc.

shimadzu.com

Product name: Method Toolbox Open Access Software

LCMS Software

New this year: Purification method scouting software to increase the productivity of pharmaceutical laboratories by assisting with method optimization

Special features: Analyze up to 96 methods, 16 mobile phase solvents and six columns, all in one batch, manage vials, clean columns and clean flow channels, shorten column equilibration time, mitigate column degradation, automatic notification of completion.

Used for: Lab analysis

Software: Available as separate product,

Primary benefits: ease of optimization, increase laboratory throughput, increases speed and efficiency of method development, automatic column cleaning, Automatic vial management.

Unique features: test up to 96 methods, 16 different mobile phase solvents, and 6 columns to optimize separation conditions, quickly identify optimal separation method

Manufacturer: Shimadzu and Integrated Analysis Inc.

shimadzu.com

Product name: Quan Solution Software

LC–MS–MS Software

New this year: gives users unfamiliar with LCMS the opportunity to perform LC/MS/MS analysis

Special Features: multi-user environments, provides open access to the triple quadrupole mass spectrometer, easy sample logging, Uses a software wizard, Notifies user when complete, copies analyzed data files to file server.

Used for: Lab analysis

Software: Available as separate product

Primary benefits: Gives novice users pre-set methods.

Manufacturer: Symbion Systems, Inc.

goaxiom.com

Product name: Symbion QT

Chemometric software

New this year: Brand new product

Used for: Lab, process applications

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

Suggested applications: All MVA. Especially geared to automation.

Primary benefits: Very easy to use (workflow style user interface). Rapid predictions (> 60 outputs per second) Can be fully integrated with other Symbion products so as to provide automated model building.