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Fragment ion indexing has significantly improved the efficiency of proteomics database search tools. This work implements fragment ion indexing in Comet, a widely used, open-source search engine. We demonstrate that this enhancement maintains scoring and identification accuracy while substantially increasing peptide spectral matching speeds across multiple applications, including open modification searches, immunopeptidomics, and real-time searches. Comet-FI reduced search speeds by up to 94%, enabling the rapid analysis of complex data types like immunopeptidomes. Fragment-ion indexing enables Comet to keep pace with modern instrumentation and expanding applications in proteomics, reinforcing its utility in diverse proteomics workflows and its integration with a wide range of proteomics tools and platforms.
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http://dx.doi.org/10.1021/acs.jproteome.4c01094 | DOI Listing |
Front Chem
August 2025
Department of Pharmacy, First Affiliated Hospital of Henan University of Traditional Chinese Medicine, Zhengzhou, Henan, China.
Introduction: Ling-Gui-Zhu-Gan Decoction (LGZGD), one of the first batches of classical Chinese prescriptions formally recognized by the Chinese government, has a long-standing history of clinical application and significant potential for modern development. However, the chemical composition and content of different types of pharmaceutical preparations are not clear.
Methods: This study aimed to develop an analytical approach integrating HPLC and UHPLC-Q-Orbitrap/MS to comprehensively characterize the chemical constituents of LGZGD across different preparation stages and to investigate its pharmacodynamic basis in the treatment of unstable angina pectoris (UA) using network pharmacology.
J Am Soc Mass Spectrom
August 2025
Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi-shi, Chiba 274-8510, Japan.
We designed and synthesized novel precolumn derivatization reagents exhibiting a 1,3-oxazinoquinoline-4-one (Oq) structure to enable differentiation of amine types using quadrupole orbitrap high-resolution mass spectrometry (MS/MS). The developed Oq reagents successfully derivatized amine compounds in aqueous samples under mild basic conditions. Particularly, Oq1─a reagent featuring nitrophenyl-activated ester tethered with glycine linkage─clearly distinguished primary amines, secondary amines, and amines bearing other basic moieties, based on the generation of characteristic positive fragment ions at / 190 and / [M + H - 171].
View Article and Find Full Text PDFAnal Methods
July 2025
School of Criminal Investigation, People's Public Security University of China, Beijing, 100038, China.
As industrial explosive hazardous chemicals, 2,2'-azobis(2-methylpropionitrile) (AIBN), 2,2'-azodi(2-methylbutyronitrile) (AMBN) and 2,2'-azobis(2,4-dimethyl)valeronitrile (ABVN) have caused multiple explosion accidents. In this study, headspace gas chromatography-mass spectrometry (HS-GC-MS) was used to analyze the differences in pyrolysis products of these compounds under gradient temperatures from 60 to 150 °C and aerobic conditions, aiming to provide methodological support for microphysical evidence identification in forensic science. The results showed that with the increase of temperature, the chromatographic peak areas and numbers of the three compounds generally increased.
View Article and Find Full Text PDFJ Proteome Res
July 2025
Department of Genome Sciences, University of Washington, Seattle 98105, Washington, United States.
Fragment ion indexing has significantly improved the efficiency of proteomics database search tools. This work implements fragment ion indexing in Comet, a widely used, open-source search engine. We demonstrate that this enhancement maintains scoring and identification accuracy while substantially increasing peptide spectral matching speeds across multiple applications, including open modification searches, immunopeptidomics, and real-time searches.
View Article and Find Full Text PDFAm J Physiol Lung Cell Mol Physiol
July 2025
Department of Medicine, University of Vermont, Burlington, Vermont, United States.
Obesity contributes to pulmonary dysfunction through poorly understood biochemical mechanisms. Chronic inflammation and altered cellular metabolism have emerged as pathological changes across organ systems in obesity, but whether similar changes occur in lungs with obesity is unknown. We collected bronchoalveolar lavage fluid (BALF) from right upper lobe and lingula pulmonary subsegments of 14 adults (7 males/7 females) with body mass indexes (BMIs) ranging from 24.
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