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Allotrope Data Format 0.2
The Allotrope Foundation is developing a data architecture for all laboratory data. The Allotrope data format (ADF) stores data and the associated contextual metadata in a format derived from publicly available data standards to overcome the difficulties with data exchange between proprietary formats.
Creates advanced data visualisations from one instrument or a series of instruments. Once imported, data is automatically analysed and visualised using pre-built dashboards (available for atomic, UV and infrared spectroscopies, as well as LC and GC) or one of your own design. Data sets can be compared, multi-dimensional data explored and the user can drill down to specific data points and represent the data in multiple formats.link.spectroscopyeurope.com/27-02-094
Camo have introduced Service Pack 2014 for the Unscrambler X offering several new features including faster convergence of methods, new and improved plots and a new and improved recalculate menu.
Following on from the two recent articles on how the Cloud may be impacting the availability of scientific software delivery for spectroscopists, this article looks at what the wider commercial spectroscopy software providers have been doing in this area.
Umetrics has released version 13.3 of SIMCA-online, a real-time prediction system for the process industry.
Perception Studio is a software suite for hyperspectral data acquisition and processing, based on an extensible plug-in framework, allowing generic access to hyperspectral data.
In the Tony Davies Column, Tony (A.N.) Davies and Mohan Cashyap introduce us to the potential for Cloud Computing in the lab. This is the first of a two-part contribution, and, for the second part, they need your help with your experiences of Cloud Computing in your lab or organisation.
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.