Appendix XI: Software
Additional information from the software section of the Pittcon Review article.
Manufacturer: Advanced Chemistry Development, Inc. (ACD/Labs)
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.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
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.
Portable and Wearable Spectrometers in Our Future
December 3rd 2024The following is a summary of selected articles published recently in Spectroscopy on the subject of handheld, portable, and wearable spectrometers representing a variety of analytical techniques and applications. Here we take a closer look at the ever shrinking world of spectroscopy devices and how they are used. As spectrometers progress from bulky lab instruments to compact, portable, and even wearable devices, the future of spectroscopy is transforming dramatically. These advancements enable real-time, on-site analysis across diverse industries, from healthcare to environmental monitoring. This summary article explores cutting-edge developments in miniaturized spectrometers and their expanding range of practical applications.
AI, Deep Learning, and Machine Learning in the Dynamic World of Spectroscopy
December 2nd 2024Over the past two years Spectroscopy Magazine has increased our coverage of artificial intelligence (AI), deep learning (DL), and machine learning (ML) and the mathematical approaches relevant to the AI topic. In this article we summarize AI coverage and provide the reference links for a series of selected articles specifically examining these subjects. The resources highlighted in this overview article include those from the Analytically Speaking podcasts, the Chemometrics in Spectroscopy column, and various feature articles and news stories published in Spectroscopy. Here, we provide active links to each of the full articles or podcasts resident on the Spectroscopy website.
