Appendix IX: Software

Manufacturer: ACD/Labs
Product name: ACD/Labs' Solution for Open Access Labs
Software features: Available as separate product; may be used with other equipment; compatible with other manufacturers' equipment.
This new browser-based solution provides a single interface for delivery of multi-technique analytical results in an interactive environment. Automatic capture of raw data from LC–MS and NMR instruments is followed by processing and interpretation. Live spectra and chromatograms are stored, with associated structures, in a database for subsequent review and retrieval. Mass confirmation results can be visualized together with interpreted NMR spectra. Enabled by the Spectrus Portal the solution provides fully supported, vendor-neutral, platform-independent software.
Suggested applications: This software is intended for use by open access/walk-up laboratories to provide a convenient method for delivery of results from routine analytical experiments in a vendor neutral multi-technique platform. Automated processing and analysis removes bias and frees analytical scientists to concentrate on more challenging problems while providing consistent results.

Manufacturer: Autoscribe Informatics, Inc.
Product name: Matrix Gemini LIMS Builder
Workflow generator and recorder
Software name: Matrix Gemini LIMS Builder
Software features: Available as separate product, 21 CFR Part 11-compliant, cGMP compliant, may be used with other equipment, compatible with other manufacturers' equipment.
Unique features: Matrix LIMS Builder comes with a starter workflow (from sample registration to approval), all reference tables, audit version control, training in the use of our configuration tools. No programming skills are needed apart from a knowledge of SQL.

Manufacturer: CAMO Software
Product name: Unscrambler X
Batch modeling engine
For: Laboratory analysis, process applications
Software name: Unscrambler X Batch Modeling Engine
Software features: Available as separate product, 21 CFR Part 11-compliant, cGMP compliant, may be used with other equipment, Compatible with other manufacturers' equipment.
Unique features: Modeling and monitoring of batch processes or any system with time-dependency in relative time. The monitoring of new batch data is invariant of sampling rate and does not assume that the batch progresses linearly over time. The state of the batch relative to a common chemical or biological time is visualized.
Suggested applications: Fermentation, chemical reactions, unit operations (drying, milling).

Manufacturer: CEM
Product name: iLink for MARS6
For: Laboratory analysis
Software features: 21 CFR Part 11-compliant
Unique features: iLink allows real-time monitoring and instrument control from outside the laboratory. It is an easy-to-use app-based technology that wirelessly connects multiple MARS6 microwave digestion systems from one mobile device. iLink increases productivity by maximizing out-of-lab time with remote method development and report processing.
Suggested applications: This technique can be universally applied to all MARS6 applications.

Manufacturer: Fiveash Data Management, Inc.
Product name: FDM ATR Drugs Mixture Library
ATR spectral library
Software name: FDM ATR Drug Kit
Software features: Available as separate product, may be used with other equipment, compatible with other manufacturers' equipment
Unique features: 200+ multi-component sets of ATR spectra of drugs in one spectral library, each generated from neat compound ATR spectra. The components are specifically chosen such as "cocaine + mannitol." This library can characterize binary and ternary mixtures, which is where conventional spectral libraries fail.
Suggested applications: Rapid unknown drug mixture screening with FT-IR.

Manufacturer: Fiveash Data Management, Inc.
Product name: FDM ATR Drugs Mixture Library
ATR spectral library
Software name: Same as above
Software features: Same as above
Unique features: 845,000+ two-component ATR spectra of drugs with 10% increments in concentration. The library was generated from a neat compound ATR/FT-IR spectral library. This library is designed for use as rapid, low effort screening of unknown drug mixtures. This library can characterize 50/50, 40/60, or 30/70 binary mixtures.
Suggested applications: Rapid unknown drug mixture screening with FT-IR.

Manufacturer: Fiveash Data Management, Inc.
Product name: FDM ATR Polymers Germanium
FT-IR ATR polymer spectral library
For: Laboratory analysis, process applications, handheld, or portable use
Software name: FDM ATR Polymers Germanium
Software features: Available as separate product, may be used with other equipment, compatible with other manufacturers' equipment
Unique features: Searchable collection of 500 polymer spectra run on a germanium ATR crystal. Spectra of rubbers and other high refractive index samples are greatly improved and more readily searchable.
New this year: A natural complement to the FDM ATR Polymers Diamond and the FDM Raman Polymers libraries.
Suggested applications: Polymer, polymer additive, and plastic analysis with FT-IR.

Manufacturer: Fiveash Data Management, Inc.
Product name: FDM Software Development Kit
Software development kit for FDM FT-IR and Raman libraries
For: Laboratory analysis, process applications, handheld, or portable use
Software name: FDM Software Development Kit
Software features: Available as separate product, may be used with other equipment, compatible with other manufacturers' equipment
Unique features: The FDM SDK is a tool for instrument companies to implement spectral library search features directly into their FT-IR and Raman software packages. The SDK provides functions for searching spectra and chemical names from all of the FDM FT-IR and Raman spectral libraries. Eight algorithms are available: correlation coefficient, least squares, absolute difference, euclidean distance, and the respective first derivative implementations. Source code examples are provided.
Suggested applications: Integration of the FDM FT-IR and Raman Spectral libraries with OEM FT-IR and Raman search software.

Manufacturer: HORIBA Scientific
Product name: LabSpec 6
Spectroscopy suite for HORIBA Raman microscopes
For: Laboratory analysis, process applications
Software name: LabSpec 6.3
Unique features: LabSpec 6.3 Raman software offers a logical work-flow from complete instrument control and data processing for acquisition, processing, analysis, and display of data, in addition to flexible automation solutions. It is an upgrade to HORIBA Raman systems. Optional add-on modules: ParticleFinder, multivariate analysis, 3D volume and surface rendering, database searching, and MultiWell.
New this year: New MultiWell module transforms HORIBA's Raman microscopes into chemical analyzers, with high sample turn around and fast ROI, new 3D surface and volume display module offers full control of map rotation, transparency, filtering, and slicing.
Suggested applications: High throughput screening, fluid inclusions, API quantification and mapping, drug counterfeiting, mineral characterization, depth profiles, polymer stress and strain, crystallinity, cell detection, DNA analysis, organic degradation analysis, and monitoring reactions.

Manufacturer: HORIBA Scientific
Product name: SWIFT V.2
Imaging module for HORIBA Raman microscopes
For: Laboratory analysis, process applications
Software name: SWIFT V.2
Unique features: SWIFT V.2 module allows you to obtain confocal Raman images with the click of a button. It is an alternative to optical imaging techniques, and can be used to survey 3D sample structure and surface features. SWIFT is suitable for use with all lasers from UV through to near infrared on HORIBA Scientific Raman instruments.
New this year: The module offers a 4x to 5x improvement in speed on even the fastest of Raman images, while maintaining extraordinary confocal performance and sensitivity.
Suggested applications: Useful for obtaining micron scale images on samples from nanomaterials, polymers, and geological sections through to pharmaceutical tablets and biological cells.

Manufacturer: Magritek
Product name: Spinsolve Expert
NMR software
For: Laboratory analysis, process applications
New this year: New powerful, flexible, software interface for the Spinsolve Benchtop NMR spectrometer that allows user to take full control of the spectrometer. User can completely customize the acquisition and processing, implement new NMR pulse sequences, create scripts to control a series of experiments, and personalize the user interface.
Suggested applications: Laboratory research, industrial quality control. Pharmaceutical applications including reaction monitoring.