This Week's Mass Spec News

Essential Reading

Prototype timsTOF Pro for Native MS
 

Wysocki Lab researchers collaborated with Bruker to adapt a trapped ion mobility spectrometry-Q-TOF mass spectrometer for native mass spectrometry. Their tweaks included changing the geometry of the TIMS cartridge electrodes, operating at 425 kHz to improve the trapping efficiency, lowering the quadrupole radiofrequency, and replacing the collision cell entrance lens. The result? 

“This is the first time a novel prototype timsTOF Pro for nMS has been introduced with high resolving power ion mobility separation coupled to high m/z quadrupole selection and SID for protein complex fragmentation with product ion collection and detection across a broad m/z range of 1,500 to 40,000,” wrote the authors.

The Glycomics Saga 
 

A deep-learning tool for predicting glycan structure from LC-MS/MS data, dubbed CandyCrunch, aims to “democratize structural glycomics and the elucidation of biological roles of glycans.” The researchers from Sweden, Norway, Ireland, and the UK were able to show that CandyCrunch can be used for de novo annotation, diagnostic fragment identification and high-throughput glycomics.

“Structural annotation from tandem mass spectrometry (MS/MS) data is a bottleneck in glycomics, preventing high-throughput endeavors and relegating glycomics to a few experts,” wrote the authors. 

To a Bitter End 
 

In a similar vein… A new machine-learning tool can predict the bitterness of a compound based on mass spec metabolomics data and without the need for structural assignment of individual molecules. BitterMasS, developed by researchers from Israel and the US, was trained on 5,414 experimental mass spectra of bitter and nonbitter compounds, achieving precision of 0.83 and recall of 0.90 for an internal test set. 

“The good performance of BitterMasS suggests applications in food and agriculture,” concluded the authors. “For example, mass spectra from multiple cultivars, samples, treatments, or fractions can be analyzed to predict bitterness. Furthermore, BitterMasS is a unique tool for ‘illuminating’ the bitter-tasting part of the ‘dark’ metabolome.”

Worth Your Time…

Analysis of Neolithic materials with ZooMS and paleoproteomics offers insight into archaic tool making practices. Link

Takaya Matsuo and colleagues synthesize new molecular dopants that can improve organic electronic device performance, fully characterizing them using high-resolution mass spectrometry. Link  

Researchers from Kumamoto University, Japan, optimize the SWATH-DIA method using a narrow isolation window placement approach, improving its proteomic performance. Link

James S. Prell discusses the importance and potentially untapped utility of ion internal and kinetic energy modeling in modern CID/CIU experiments. Link

Metabolite profiling via targeted and untargeted LC-MS explores soybean defense strategies against diverse pathogens – potentially offering new pathways for bolstering plant resistance against diseases. Link