- All Sections
- Article: Applications Library (5)
- Article: Articles (1)
- Article: Blogs (5)
- Article: Columns (35)
- Article: News (28)
- Article: Product (94)
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.
Thermo Fisher Scientific has announced Mass Frontier 7.0, the newest release of its small molecule structural elucidation software. The software simplifies the management, evaluation and interpretation of mass spectral data and can be used for metabolism, metabolomics, forensics, natural products, impurities and degradants research. Its features improve ease-of-use, increase throughput of compounds analysed, reduces potential for false results and offer more confident structural elucidation.
Almsco has launched its TargetView software package, which has been designed to automate and improve the detection and measurement of multiple target chemicals in complex GC/MS datasets, benefitting users in the fields of environmental monitoring, food/flavour/fragrance profiling, forensic science and testing chemical emmisions from consumer goods. The software package compares deconvoluted mass spectral data against EI mass spectra in existing libraries, can automatically detect many target compounds in one run and immediately generates a simple customiseable report which includes retention times, quantification ions, peak area values and match coefficients as required.
Thermo Fisher Scientific has developed a suite of five complementary software solutions and enhancements designed to effect progress in qualitative and quantitative proteomics. Working in concert with the company's mass spectrometers, the software solutions provide researchers with fast, simple workflows for many proteomics challenges. ProteinCenter software is a web-based tool designed for faster more confident integration, interpretation and sharing of proteomics data. Protein Discoverer software is a comprehensive platform for the analysis of qualitative and quantitative proteomics data. SIEVE software is an automated solution for the label-free, semi-quantitative differential expression analysis of proteins, peptides and metabolites. Pinpoint software simplifies the transition from early-stage biomarker discovery to larger-scale, quantitative verification of putative biomarkers. ProSightPC software harnesses the high precursor and fragment mass accuracy of the company's mass spectrometers to provide high-confidence identification and characterisation of peptides and intact proteins.
Thermo Fisher Scientific
Ocean Optics has introduced the SeaBreeze OEM driver software, which is a compact, fast, flexible software that saves OEM's time and money with a basic starting platform that can be customised, by developers, for their own unique applications and instruments. Intended for use by experienced C/C++ programmers, the software provides a starting point that would otherwise have to be created by an equivalent device because existing options are too large or complex for their application. It supports most Ocean Optics USB spectrometers for Linux and Windows operating systems and is extensible so developers can add enhancements.
The latest KnowItAll release from Bio-Rad Laboratories highlights a major addition to the AnalyzeIt spectral interpretation applications for IR, Raman and IR polymer compounds. With this release, users can now improve spectral interpretations by building a knowledgebase of functional groups and corresonding bands from their own data to use in conjuctioin with KnowItAll's built-in knowledgebase.
Umetrics announces the release of version 12 of FabStat, which combines multivariate techniques with semiconductor FDC know-how based on the SIMCA-P+ multivariate platform. It is a stand-alone application designed to seamlessly integrate into existing fab data management systems. It monitors the entire production line—each tool, wafer by wafer. When a fault occurs, it instantly identifies the out-of-control tool and points to the culprit signals. Features of this new version include handling of hierarchical models, supporting PLS models, supporting PLS-DA models and improved log messages.
Thermo Fisher Scientific has announced the availability of its MetQuest software solution which enables laboratories to take full advantage of their Orbitrap mass spectrometry high-resolution, accurate-mass, full-scan data to perform quantitative metabolic stability studies and identify putative metabolites in a single injection. The software enables researchers to routinely perform quantitative and qualitative analyses in the same run. The processing methods in the software have been specifically developed to automatically process full-scan high-resolution data for compound identification from even the most complex biological matrices without the need for pre-defined mass-to-charge values. The software does not require MS/MS method development and optimisation, so acquisition methods are simple to set up and a single method can be used for multiple compounds and the automated generation of metabolic stability plots from the processed data saves time.
Thermo Fisher Scientific
Instrument Systems has announced the latest version of its SpecWin Pro software. Version 1.5 features add-on modules that have been optimised for specific applications. The DTS module enables automated display measurements with the DTS 500, a positioning system with five axes. It determines viewing angle-dependent properties of displays and LED modules in various coordinate systems. A 3D diagram depicts spatial radiation patterns obtained from goniometer and DTS measurements. The Commander module enables the user to automatically conduct series of measurements using all the parameters of a measurement set-up, including a positioning system or goniometer. This new version also features extensive sorting, grouping and filtering functions for better analysing and structure measurement results.
Time for a good whinge (“complain persistently and in a peevish or irritating way”—Oxford Dictionaries Online) and to get a little controversial. Having had a year to look at the resources available to us to help educate our budding spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated. For a generation of students brought up in schools with interactive whiteboards, good quality spectroscopic teaching materials of this nature are almost non-existent.
I recently “discovered” a very interesting radio programme on BBC Radio 4. It is “devoted to the powerful, sometimes beautiful, often abused but ever ubiquitous world of numbers”. A few weeks ago we were asked to say what we were doing while listening to the programme. The next week we were told that nearly 2000 e-mails had been received and this data had been given to information designer David McCandless to turn into a graphic. When this was trailed I got the impression that something new and exciting was going to be displayed and I thought that the graphic would include sound. The graphic is good but rather “ordinary” and I was disappointed. This got me thinking about how we display information. Have we made any advance in the last 25 years? Could sound be used!
The potential impact of lipid research has been increasingly realised both in disease treatment and prevention. Recent advances in soft ionisation mass spectrometry (MS) such as electrospray ionisation (ESI) have permitted parallel monitoring of several hundreds of lipids in a single experiment and thus facilitated lipidomics level studies. These advances, however, pose a greater challenge for bioinformaticians to handle massive amounts of information-rich MS data from modern analytical instruments in order to understand complex functions of lipids.
Analytical Information Mark-up Language, better known as AnIML, has been around as a concept for a number of years, but how does an analytical chemist use it in the "real" lab? A team of R&D scientists at LGC has been finding out.
Bio-Rad Laboratories has announced the availability of several new spectral databases.
Symbion Systems has announced the release of its driver for Kaiser Optical Systems RamanRxn systems analysers.
Thermo Fisher Scientific has released Version 9 of its GRAMS software. The suite is comprised of a collection of complementary and fully integrated applications and modules centred on the core GRAMS/AI spectroscopy data processing and reporting software, with advanced processing routines, data comparison and visualisation features and the ability to handle data from any analytical instrument.
Version 8.2 of the KnowItAll Informatics system from Bio-Rad Laboratories now includes a new tool for spectral interpretation.
Bruker Introduces MS Workstation 7 Software for New Chemical Analysis Gas Chromatography Triple-Quadrupole Mass Spectrometers
Bruker Daltonics' new Chemical Analysis business announced the release of MS Workstation 7, the next generation software package for the newly acquired 3x0 series GC triple-quadrupole (GC-QQQ) mass spectrometers. MS Workstation 7 features Scheduled Multiple-Reaction Monitoring (s-MRM), which facilitates method development, maintenance and data reduction tasks for challenging multi-component methods.