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Tony (A.N.) Davies and Robert Lancashire remember Bob McDonald who co-authored the first JCAMP-DX standard for infrared spectroscopy.
This Product Focus is on Raman Spectroscopy; a number of companies have provided information on their key products, their applications and features.
Camo Software has announced the launch of a new version of its “all-in-one” multivariate data analysis and design of experiments software, the Unscrambler X. The new version provides improved performance and is optimised for better usability, security and reliability. Version 10.2 continues the company’s tradition of delivering multivariate data analysis software that is easy to use and offers good data visualisation. New features include the addition of Support Vector Machine Regression, Compliance Mode has been added as an installation option for those needing to meet the requirements of electronic signature and record handling, Recalculate with New has been added as a new feature to PCA, PCR and PLS, which allows the addition of new data to an existing model, Data Signature has been added for enhanced data integrity, Blocking of Designs has been added to Full Factorial designs in the Design of Experiments module, three new spectroscopy vendor specific imports have been added—DeltaVu, rap-ID and Visiotec—and an Interpolation function has also been added.
P&P Optica has announced the release of Iris, a new suite of data analysis software products aimed at improving the usability of spectroscopic instruments. The software is available for the company’s spectroscopy products as well as other spectroscopic platforms. It delivers data processing techniques that previously required complex scripting and mathematical processing and makes those user requirements available in an intuitive visual interface. Features include automatic calibration, aberration correction, automatic channel detection, automatic peak detection and hyperspectral data set creation.
Driver for the Thermo Scientific TruProcess NIR analyser. This enables the TruProcess instrument to be interfaced to the Symbion-DX and RX Software Suites as well the Thermo Scientific GRAMS-RT Suite for deployment in on-line chemical and pharmaceutical process analytical technology (PAT) environments. The addition of the Symbion and GRAMS-RT functionalities allows TruProcess analysers to operate as autonomous systems for continuous chemical process analysis, provided with complete sample system control, database storage (including store and forward capability), and integral chemometric modeling and prediction.
Complete Raman software application that guides users through system set up, Raman spectrum data and map acquisition, measurement and data processing, and report generation. This new version has a redesigned interface and data browser, as well as a fully integarted Multivariate Analysis module for characterisation of complex data sets.
NIST 11 standard reference MS library searching has now been integrated with this PC-based application software. The software now provides a seamless interface for passing an unidentified compound’s mass spectra to be searched against the mass spectral library, including Retention Index data.
New version of the GRAMS spectroscopy software suite. V. 9.1 is supported on Windows 7, 32- and 64-bit; has simplified workflow and model deployment for visual chemometric modelling; the new GRAMS Convert offers bulk conversion of spectra between data formats; a new interactive import wizard for over 180 data types, including several new formats.
An X-ray coating analysis software module for the Orbis line of micro-XRF analysers, enabling them to provide simultaneous multi-layer film thickness and composition analyses for metal, oxide, nitride and carbide coatings as well as coatings that contain elements within the observable range of the Orbis system.
A new software tool that provides routine NMR users with seamless support in their daily workflow of spectral interpretation. Assigning the NMR signals to structural characteristics, the software conducts a structural consistency assessment and provides spectral analysis. These results are collected in compact reports to enable easy transfer of information.
The KnowItAll Informatics System software package is now offered for use with Horiba Scientific’s range of Raman spectrometers. This provides an integrated environment for Raman spectroscopy with tools for spectral search, analysis, data mining and Horiba’s database of over 1700 spectra covering a wide range of application areas.
Range of technique-specific software which provide advanced data processing and interpretation on the scientist’s desktop. Most instrument manufacturers’ file formats across analytical techniques are supported. Features in various Spectrus Workbooks include the ability to handle chemical ambiguity in spectral characterisation with Markus structures; to automatically evaluate and associate atoms in a chemical structure with their 1D and 2D NMR measurements; and utilise compound fragmentation and automatic assignment to interpret MS results.
This Tony Davies Column is contributed by Karl Norris, known to many as “The father of near infrared spectroscopy”. He introduces his calculation method for fourth derivatives and shows how it can be used to extract instrument noise.
Combining liquid chromatography time-of-flight mass spectrometry for water screening with software tools to identify pesticides and their metabolites
Monitoring drinking water quality poses many challenges and the authors describe their approach that combines instrumental developments with new software.
A new software module to enable high-precision and automated analysis of precious metals and high concentration elements is now available from Thermo Fisher Scientific. The iTEVA Precision software seamlessly integrates with the company's iCAP 600 series of ICP-OES spectrometers to deliver improved analytical results. Designed specifically for the metallurgy industry, the new module enhances the iTEVA software solution, delivering a simple and efficient workflow with real-time data processing using the bracketing standards approach. The software features advanced data processing, which routinely enables RSD values of < 0.3% between sample aliquots and the automated capability makes labour-intensive external calculations unnecessary, eliminating the potential for human transcription errors associated with manual off-line calculations. An added benefit is its ability to perform required post-run data reprocessing without reanalysing samples, accelerating workflows and conserving high-value samples. Customisable data filtering and reporting tools are available, enabling users to maintain their preferred workflow while automating current sample analysis processes.
Bio-Rad Laboratories has announced an unlimited spectral range and resolution feature in version 9.0 of its KnowItAll software. This new version 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 of the entire database. As a result, users have more control over their data and can perform more accurate spectral searches that compare experimental spectra to reference databases. Additional features of this release include independent management of properties from multiple analytical techniques in user databases, simplified user database creation, a new structure drawing tool to comply with IUPAC structure drawing guidelines, higher resolution spectra in HaveItAll IR, NIR and Raman database subscriptions and spectra added to HaveItAll IR, UV-vis and NMR database subscriptions.
The LightField 4.0 from Princeton Instruments is a new 64-bit image and spectral acquisition software package which provides a user interface and the functionality needed to set up and perform complex optical diagnostic experiments. This software includes many useful and easy to use features at the user's fingertips and supports the company's PIXIS, PI-MAX 3, ProEM, PyLoN and Quad-RO cameras as well as Acton spectrographs. Features include the IntelliCal spectrograph calibration method, which ensures pixel-by-pixel wavelength and intensity accuracy by using NIST-traceable references and the ability to control PI-MAX 3 ICCD cameras via a virtual dashboard similar to a laboratory oscilloscope. Additional features include automatic hardware detection with intelligent default set-up, automatic saving of every acquisition, direct streaming of multi-gigabyte pixel data to the hard drive, “live vs previously acquired” data comparison, live statistics, a search box, a spectrograph alignment helper, a built-in time stamp, multiple-user experiment settings multiple-camera control and many customisation possibilities. It runs on Microsoft Windows 7 Professional and Ultimate operating systems.
A new approach to improving automated analysis of proton NMR spectra through Global Spectral Deconvolution (GSD)
1H NMR spectra are usually interpreted by hand, which is very time consuming, and can become a process bottleneck in fields such as high-throughput NMR. Greater automation of the spectral analysis process has become essential if NMR is to be of value as a high-throughput analytical method in the future.
Premier Biosoft has introduced version 2.92 of its MS data tool, SimGlycan. This program now includes comprehensive support to perform multi-stage/sequential mass spectrometry data analysis which involves re-fragmentation of product ions. Multi-stage mass analysis provides structural information that is useful in structure elucidation of metabolites, glycopeptides and glycans. It aids in discrimination of glycans which have similar characteristic fragment ions at MS/MS level and resolves heterogeneity of carbohydrate distribution and branching patterns of complex glycans such as isobaric isomers.
Premier Biosoft has announced the release of its SimLipid. SimLipid analyses mass spectrometric data for characterising lipids, greatly advancing lipidome data analysis. It profiles lipids by matching the experimental MS spectra with its own comprehensive annotated database which consists of nine lipid classes and 1948 lipid species. It retrieves lipids that correspond with the observed m/z and user-specified filter criteria. Alongside the probable lipid structure, important information such as the lipid ID, abbreviation, systematic name, category, mass, chemical formula and other database links is also made available. Users can also look up the database using abbreviation, mass, chemical composition or lipid ID.