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New Tools for Spectroscopy in the Life Sciences

Tue, 06/19/2007 - 5:30am
New spectrometers and improvements to existing spectrometers enhance the quality of life science research.

The life sciences are but one of the areas which are benefiting from improved spectroscopy devices and methods. Proteomics, metabolomics, and biomarker profiling all use mass spectroscopy and will advance with these new products.

These new spectroscopy instruments and improvements have been introduced at various trade shows over the past few months. Indeed, at Pittcon 2007 in Chicago, Ill., spectroscopy products were the overwhelming favorites of the editors attending the conference, with spectrometers winning the majority of the Editors’ Choice Awards (see R&D Magazine, April 2007).

Newcomers to the market
Bruker Optics' MATRIX-MF FT-IR spectrometer can monitor up to 6 reactions at a time using an automated built-in multiplexer. Image: Bruker Optics
In addition to winning the Bronze Editors’ Choice Award for its ALPHA FT-IR spectrometer at Pittcon, Bruker Optics, Billerica, Mass., also added mid-IR capabilities with multiple fiber optic ports to its MATRIX series spectrometers. The new MATRIX-MF is a process ready FT-IR spectrometer that is ideal for real-time monitoring and analysis of chemical and biological reactions.

The MATRIX-MF is the smallest footprint FT-IR spectrometer with an automated built-in multiplexer. Up to 6 reactions can be monitored using a single instrument. The system uses the Bruker quick connector (BQC) design for easy and fast exchange of fiber optic probes. A wide range of probe adaptations, including Bruker’s new diamond ATR probe, can be attached to the unit for in situ analysis. An integrated MCT detector with a Stirling-cycle cooler s available for conditions in which continuous unattended operation is desirable or liquid nitrogen is not available.

Bruker BioSpin, Billerica, Mass., announced the Avance III NMR (nuclear magnetic resonance) spectrometer at Pittcon. It is a platform for life science and materials research, as well as a robust, automated, easy-to-use NMR analysis system for pharma/biotech, chemistry, metabolomics, nutritional science, and molecular diagnostics research.

The Avance III spectrometer is designed around an advanced digital concept that provides an optimized pathway for highest speed RF generation and data acquisition with a highly modular and scalable transmitter and receiver channel architecture. It also features a digital lock for experimental stability, and second-generation (2G-DR technology) for high dynamic range, high digital resolution, and large bandwidth digital filtering. The result is an extremely fast spectrometer with 25 ns event timing (12.5 ns clock), including simultaneous phase, frequency, and amplitude switching.

Thermo Scientific's LCQ Fleet ion trap mass spectrometer provides more accurate results at low detection levels with high throughput when used in combination with Thermo's Accela high-speed LC system. Image: Thermo Scientific
Thermo Fisher Scientific, Waltham, Mass., has introduced the Thermo Scientific LCQ Fleet, the latest addition to its LCQ ion trap mass spectrometers. The LCQ Fleet LC-MS system provides rapid and confident sample analysis for routine analysis in the general analytical lab as well as toxicological screening, natural products characterization, and peptide identification applications. This ion trap mass spectrometer provide maximum information in minimum time with low levels of sample consumption.Designed to perform with high sensitivity and specificity, the LCQ Fleet is capable of producing accurate results at low detection levels with high throughput, especially when used in combination with Thermo’s Accela high-speed LC system. Intelligent data dependent acquisition of the LCQ Fleet enables rapid compound screening for maximum structural information.

When analyzing natural products, traditional approaches have proven to be particularly time-consuming. Featuring a fast cycle time and MSn spectral quality, the LCQ Fleet enables rapid identification and characterization of known and unknown natural products without the need for a lengthy pre-purification process. Furthermore, the Ion Max source delivers outstanding robustness for the most demanding analytical applications. The high-quality MSn data can be searched against built-in or user-defined libraries embedded in the Mass Frontier software for compound identification and data reporting.

The LCQ Fleet also enables routine peptide identification with high correlation scores for confident sequence identification. The fast scanning capability of the instrument resolves co-eluting peptides often present in complex protein digests. The LCQ Fleet operates on the flexible, Windows-based Thermo Scientific Xcalibur software platform, which provides automated LC-MS/MS instrument control as well as quick and efficient data acquisition, processing and results delivery. The LCQ Fleet is capable of generating dependable results for routine compound identification in complex matrices.

Agilent, Santa Clara, Calif., has introduced a number of improvements to its spectrometers in recent months. Agilent’s new 5975C GC/MS offers a number of new features to enhance performance, ease-of-use, and productivity. These improvements include:
• Trace ion detection. New data filtering software dramatically reduces baseline noise level, increases signal-to-noise level, improves peak shape, improves spectral fidelity, and improves library matching.
• 350°C ion source. This ion source improves the analysis of later-eluting compounds and also optimizes runs of dirty samples. It also has a heated quadrupole and an automated baking cycle for the entire analyzer, which increases throughput.
• Gain normalization autotune. This new feature allows users to automatically optimize operating conditions and enhances results consistency from one instrument to another, making fair comparisons possible.
• Enterprise content manager (ECM) integration. This enables management of data from multiple GC/MS instruments from a central repository. ECM is a web-based library that collects, organizes, indexes, stores, archives, and shares any electronic file.

Agilent also introduced enhancements to its 6100 Series of single quadrupole mass spectrometers at the ASMS Conference of Mass Spectrometry in Indianapolis, Ind. Such improvements include:
• For high-throughput labs, the ability to obtain high-quality MS data across very narrow chromatographic peaks;
• Maximum spectral information confirming that the correct peaks are being identified;
• Faster POS/NEG mode switching, providing more information, even for the very narrow chromatographic peaks; and
• More universal detection of new chemical entities where it is difficult to predict the best ionization conditions.

In addition, the research-grade model Agilent 6140 now features fast scanning at 10,000 amu/sec. All four of the Agilent 6100 single quad models have improved injection-to-injection cycle time, providing further efficiencies to high-throughput labs. Combined with additional capabilities, including the multimode source’s ability to perform simultaneous electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI), these upgraded systems enable nearly 100% coverage for almost all drug candidates.

Agilent also plans to upgrade the Agilent 6410 triple quadrupole mass spectrometer that will benefit researchers involved in biomarker validation and other proteomics applications. The instrument’s mass range will be extended to 2,000 m/z from the current 1,650 m/z. The extension will be available as an upgrade with the release of a new version of Agilent’s MassHunter Workstation software in September.

Enhanced data analysis
Another product Agilent unveiled at ASMS was the latest version of its GeneSpring MS, a testing application for biomarker discovery using mass spectrometry data. GeneSpring MS 1.1 allows for the import of data produced by the Agilent 6410 triple quadrupole (QQQ) LC/MS system, enabling users for the first time to analyze their QQQ quantitative batch result files with GeneSpring MS’s myriad statistical tools and visualizations.

In addition, GeneSpring MS 1.1 supports data files in the exchange format mzXML, allowing customers using a variety of different mass spectrometry instruments and vendors to standardize their biomarker discovery workflow.

The software enables the rapid discovery of protein and metabolite biomarkers through the analysis of mass spectrometry data. It provides a large number of statistical algorithms to compare the abundant information obtained from biomarker profiling workflows using time-of-flight (TOF), quadrupole TOF, and QQQ MS systems.

Researchers can easily import, analyze, and visualize GC/MS and LC/MS data from large sample sets and complex experimental designs. Using a comprehensive array of powerful statistical analyses, GeneSpring MS can profile proteins or small molecules associated with changes in cellular function, enabling the rapid discovery of biomarkers that may potentially detect disease or drug toxicity.

Thermo Fisher Scientific introduced its application-specific software that goes with the Thermo Fisher LTQ Orbitrap, a 2006 R&D 100 Award winner. The software leverages the accurate mass capabilities of the LTQ Orbitrap to achive the following advantages for proteomics and pharmaceutical users:
• Differential expression analysis: New SIEVE differential expression software provides label-free semi-quantitative differential expression analysis of proteins and peptides from the comparison of multiple LC/MS data sets.
• de novo sequence analysis: PEAKS software makes full use of the LTQ Orbitrap’s accurate mass for definitive de novo sequencing.
• Metabolite identification: Accurate mass full scan and MS/MS data applied in combination with MetWorks and Mass Frontier software enables fast, confident metabolite identification. MetWorks automated metabolite identification software dramatically simplifies and accelerates the processinf and reporting of LC/MSn analyses. The Mass Frontier mass spectral data tool offers powerful insight into compound structures with new predictive fragmentation modules. In addition, component detection algorithms and spectral tree extractions allow for the user-defined creation of databases of target compounds.

—Martha Walz

Agilent, Santa Clara, Calif., (877) 424-4536, www.agilent.com
Bruker BioSpin, Billerica, Mass., (978) 667-9580, www.bruker-biospin.com
Bruker Optics, Billerica, Mass., (978) 439-9899, www.brukeroptics.com
Thermo Fisher Scientific, Inc., Waltham, Mass., (800) 532-4752, www.thermo.com
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