Recent advances in high resolution tandem mass spectrometry (MS) has resulted in the accumulation of high quality data. Paralleled with these advances in instrumentation, bioinformatics software have been developed to analyze such quality datasets. In spite of these advances, data analysis in mass spectrometry still remains critical for protein identification. In addition, the complexity of the generated MS/MS spectra, unpredictable nature of peptide fragmentation, sequence annotation errors, and posttranslational modifications has impeded the protein identification process. In a typical MS data analysis, about 60 % of the MS/MS spectra remains unassigned. While some of these could attribute to the low quality of the MS/MS spectra, a proportion can be classified as high quality. Further analysis may reveal how much of the unassigned MS spectra attribute to search space, sequence annotation errors, mutations, and/or posttranslational modifications. In this chapter, the tools used to identify proteins and ways to assign unassigned tandem MS spectra are discussed.
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http://dx.doi.org/10.1007/978-1-4939-6740-7_6 | DOI Listing |
J Adv Res
January 2025
State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Avenida da Universidade, Taipa, Macao 999078, China; Guangdong-Hong Kong-Macau Join Laboratory for Pharmacodynamic Constituents of TCM and New Drugs Research, University of Macau, Avenida da Universidade, Taipa, Macao 999078, China; Department of Pharmaceutical Sciences and Technology, Faculty of Health Sciences, University of Macau, Avenida de Universidade, Taipa, Macao 999078, China. Electronic address:
Introduction: Non-alcoholic fatty liver disease (NAFLD) acts as the primary contributor to non-alcoholic steatohepatitis, fibrosis, cirrhosis, and potentially hepatocellular carcinoma. The flowers of Chrysanthemum indicum, a traditional edible medicinal herb, have been widely used in China for more than 2000 years. However, the function of C.
View Article and Find Full Text PDFAnal Sci
January 2025
Department of Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, 466-8555, Japan.
"Liquid gold" has been traditionally used for over a century to decorate ceramicware, but its chemical composition has not been thoroughly investigated. One of the keys to successfully characterizing liquid gold, which is a complex mixture, is to distinguish Au-containing products from other chemicals. In this paper, we propose a separation based on the difference in collision cross section, of which chemicals with heavy atoms are relatively smaller than those without in ion mobility-mass spectrometry (IM-MS).
View Article and Find Full Text PDFJ Proteome Res
January 2025
Department of Chemistry, University of Texas at Austin, Austin, Texas 78712, United States.
Proteo-SAFARI is a shiny application for fragment assignment by relative isotopes, an R-based software application designed for identification of protein fragment ions directly in the / domain. This program provides an open-source, user-friendly application for identification of fragment ions from a candidate protein sequence with support for custom covalent modifications and various visualizations of identified fragments. Additionally, Proteo-SAFARI includes a nonnegative least-squares fitting approach to determine the contributions of various hydrogen shifted fragment ions ( + 1, + 1, - 1, - 2) observed in UVPD mass spectra which exhibit overlapping isotopic distributions.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
Key Laboratory of Forest Food Resources Utilization of Heilongjiang Province, Harbin 150040, China; College of Life Sciences, Northeast Forestry University, Harbin 150040, China. Electronic address:
The present study investigated the covalent binding behavior of the flavonoids, catechin, eriodictyol, luteolin and quercetin with β-lactoglobulin (βlg). Since the four flavonoids possess the identical A- and B-ring structures, effects of the C-rings on the properties of flavonoids and the corresponding semiquinones are revealed. Experimental methods including DLS and CD spectra indicated that with quercetin at room temperature did not induce aggregation of βlg, whilst binding with the other three flavonoids resulted in aggregation of βlg.
View Article and Find Full Text PDFJ Am Soc Mass Spectrom
December 2024
Institute of Organic Chemistry and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, 6020 Innsbruck, Austria.
Top-down mass spectrometry (MS) enables comprehensive characterization of modified proteins and nucleic acids and, when native electrospray ionization (ESI) is used, binding site mapping of their complexes with native or therapeutic ligands. However, the high complexity of top-down MS spectra poses a serious challenge to both manual and automated data interpretation, even when the protein, RNA, or DNA sequence and the type of modification or the ligand are known. Here, we introduce FAST MS, a user-friendly software that identifies, assigns and relatively quantifies signals of molecular and fragment ions in MS and MS/MS spectra of biopolymers with known sequence and provides a toolbox for statistical analysis.
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