Mass Spectrometry: Investments in Software Apparent in New Products and Innovative Data Analysis Methods

Editors’ Gold and Silver awarded to mass spectrometry instruments

Mass spectrometry carried the day at Pittcon 2015, garnering both the Gold and Silver Editors’ Awards. This is remarkable, considering that neither the PerkinElmer nor Waters mass spectrometers were new product offerings, but their high-end LC/MS systems were reconfigured to enable specific applications. The editors recognized that vendors who focus on the most difficult tasks and attempt to provide the means to address the application from start to finish deserve acknowledgement.

Shimadzu Scientific Instruments (Kyoto, Japan and Columbia, Md.) received the Editors’ Gold Award for the Nexera UC (unified chromatography) on-line supercritical fluid extraction/supercritical fluid chromatography (SFE/SFC) system, which features new in-line coupling between the SFC and the top-of-the-line 8050 LC/MS. The coupling results in an increase in sensitivity, allowing a single flow path system for the processing of whole foodstuffs and complex environmental samples with little or no preprocessing of the sample.

The Silver Award winner was Waters Corp. (Milford, Mass.) for the Full Spectrum Molecular Imaging system, which integrates enhanced matrix-assisted laser desorption ionization (MALDI) and desorption electrospray ionization (DESI) with its flagship Synapt G2-Si mass spectrometer with ion mobility capability. The complete system was presented as a key advance enabling MALDI and DESI imaging with the company’s XEVO QTOF (quadrupole time-of-flight) platform. The result is an instrument optimized for collection of tissue imaging data to facilitate a better understanding of cellular function and drug distribution in tissue and organisms.

New entries and system upgrades

The award-winning platforms were not the only systems targeting complex samples. The Q Exactive Focus from Thermo Fisher Scientific (Waltham, Mass.) determines challenging, low-abundance chemicals in complex samples by implementing a novel scan method called variable data-independent analysis, or vDIA. The program works by first acquiring a full high-resolution mass spectrum and then collecting a series of up to eight “all-ion fragmentation” (AIF) spectra that together cover the entire mass range of the original spectrum with no overlapping regions. Each AIF spectrum contains fragment ions from precursor ions in that specific mass range, making it is possible to identify more low-abundance compounds and elucidate structures thoroughly, since there are no fragment ions from higher-mass precursors in that spectrum. Completing the AIF of the next higher mass window then yields only fragment ions that are from precursors in that mass range, and so on. The novel vDIA thus provides the means to obtain qualitative coverage for unknown screening for all ions, including trace contaminants.

Bruker Daltonics (Billerica, Mass.) launched the new TASQ 1.0 and Pacer 2.0 software products. These powerful packages allow users to easily screen, identify, confirm and quantify hundreds of compounds in a single experiment. The result is increased throughput and confidence for routine applications in food, environmental and forensics laboratories.

Innovations in the GC×GC/TOF market continue to arrive through improvements in software. JEOL USA, Inc. (Peabody, Mass.) introduced the fourth-generation AccuTOF GCx, a GC×GC/TOF system with enhanced resolution and sensitivity. Through a collaboration with Zoex, GC Image and the Ontario Ministry of Environment, new software was developed for processing GC×GC/HRTOF (high-resolution time-of-flight) data of complex mixtures. The software uses a variation of Kendrick mass-defect analysis of the high-resolution mass data to identify halocarbons and other trace contaminants present in electronic waste. JEOL celebrated the 10th anniversary of Direct Analysis in Real Time (DART) by introducing the AccuTOF-DART 4G, which offers enhanced resolution, speed and accuracy.

Velox 360 system from Prosolia

ChromaTOF-HRT software with High Resolution Deconvolution is “tailored to get the most out of high-resolution data using NIST and accurate mass libraries,” according to a press release from LECO Corp. (St. Joseph, Mich.). The software complements LECO’s instrumentation line, which includes the Pegasus 4D GC×GC-TOFMS andGC-HRT-4D.

Markes International Inc. (Cincinnati, Ohio) displayed the Bench-TOF-HD time-of-flight MS for use as a detector for all major GC and GC×GC systems. The spectrometer promises real-time dynamic baseline compensation (DBC) and on-the-fly deconvolution. ChromCompare software permits automated data comparison.

Several notable devices were introduced by Prosolia Inc. (Indianapolis, Ind.), including the first commercial version of a PaperSpray technology ionization system originally developed at Purdue University. The Velox 360 with PaperSpray is a simple system for analyzing complex solutions such as drugs present in blood spots. The automated system uses a consumable carrier to position sample-laden paper strips in close proximity to the atmospheric pressure inlet of mass spectrometers from Thermo and Waters.

PerkinElmer, Inc. (Waltham, Mass.) returned to Pittcon with the addition of Cold EI source technology to the AxION iQT GC/MS/MS, which improves targeted and non-targeted compound analysis.

The PTR-QiTOF and PTR-TOF 1000 proton-transfer-reaction MS systems from IONICON Analytik (Innsbruck, Austria) can now be equipped with a new GC interface. Both instruments are capable of measuring trace gas samples with high mass resolving power.

EXCELLIMS Corp. (Acton, Mass.) expanded the range of applications for its MA-3100 electrospray ion mobility spectrometer (IMS) product line by interfacing the spectrometer’s front end to Thermo LC/MS instruments. This permits preseparation and mobility control over ion populations to remove specific ions for subsequent MS and MS/MS analysis.

In the process monitoring arena, INFICON, Inc. (East Syracuse, N.Y.) exhibited the CMS5000 monitoring system for unattended on-site VOC monitoring for water and air. Managing sample collection and analysis sequences is easy with programmable CMS-IQ software. Data can be automatically uploaded after every run via FTP.

iONTRAC from 1st Detect (Webster, Tex.) is a highly selective and accurate process gas monitor capable of monitoring up to eight ions. The device takes samples in real time to optimize yield or identify out-of-spec conditions.

Waters featured the GlycoWorks Glycan Sample Preparation Kits for the determination of post-translational modification. The kits enable a higher level of quality assessment for many of the biological medicines coming on market by efficient pre-column derivatization and labeling of glycans.

Dr. Brian Musselman is CEO of IonSense, Inc., 999 Broadway, Ste. 404, Saugus, Mass. 01906, U.S.A.; e-mail: [email protected]www.ionsense.com