Article
Chemistry, Analytical
Taran Driver, Nikhil Bachhawat, Ruediger Pipkorn, Leszek J. Frasinski, Jon P. Marangos, Marina Edelson-Averbukh, Vitali Averbukh
Summary: The study introduces a protein database search engine based on 2D-PC-MS method, which can accurately identify protein sequences by matching theoretical and experimentally detected correlating fragments, with high structural specificity. This search engine is not only suitable for peptide identification, but also for intact protein identification.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
Chengli Zu, Nick X. Wang, Christopher J. Brown, Qiang Yang, Jeffrey R. Gilbert
Summary: This study demonstrates that the formation of major fragment ions from protonated species of pyrimidine derivatives can be governed by two competitive pathways, largely affected by the 2-O-methyl group but not significantly influenced by the substitution on the C-5 site of the pyrimidine ring. These findings are supported by both experimental and theoretical calculations.
JOURNAL OF MASS SPECTROMETRY
(2022)
Article
Biochemical Research Methods
Mai Otsuka, Akinori Yamaguchi, Hajime Miyaguchi
Summary: A new ion chromatography-tandem mass spectrometry method was developed for the analysis of nerve agent degradation products in human urine. This method successfully detected six conventional nerve agent degradation products and six Novichok agent degradation products, despite their differences in hydrophilicity and acidity. By using an ammonium regeneration solution, the peak shapes were greatly improved compared to the results obtained with the ordinary IC-MS/MS configuration. The method also demonstrated low detection limits and acceptable linearity.
JOURNAL OF CHROMATOGRAPHY A
(2023)
Article
Biochemical Research Methods
Sangeetha Ramachandran, Tessamma Thomas
Summary: A new method FPTMS was introduced to interpret tandem mass spectra, showing improved identification rate compared to existing search engines. The fragmentation behavior of peptides is complex and dependent on sequences, charge state, and residue content, with the inclusion of more features and adaptable scoring algorithms enhancing the efficiency of peptide identification algorithms.
JOURNAL OF PROTEOMICS
(2021)
Article
Chemistry, Analytical
Erandika Karunaratne, Dennis W. Hill, Kai Duhrkop, Sebastian Bocker, David F. Grant
Summary: The inability to identify the structures of most metabolites detected in environmental or biological samples limits the utility of nontargeted metabolomics. The combination of experimental and computational mass and IR spectral data may improve the identification rates of chemical structures.
ANALYTICAL CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Simone Koenig, Wolfgang M. J. Obermann, Johannes A. Eble
Summary: This article reviews the de novo sequencing method in mass spectrometry-based proteomics experiments and describes the analysis process using the example of identifying an unknown snake venom protein. Through manual spectrum interrogation, a snake venom serine protease was successfully identified. The article points out that the generation of meaningful, high-quality peptide fragmentation spectra is crucial for the identification of unknown proteins.
Article
Multidisciplinary Sciences
Keunhong Jeong, Tae In Ryu, Seung-Ryul Hwang, Yoonjae Cho, Kyoung Chan Lim, Ung Hwi Yoon, Jin-Young Lee, Young Wook Yoon, Hey Jin Jeong
Summary: Understanding the chemical structures of nerve agents is crucial in the face of evolving terrorist attacks. A proposed nuclear magnetic resonance-based method accurately predicts the chemical shifts of Novichok agents, providing valuable insight for future research and preparation against attacks using new variants.
SCIENTIFIC REPORTS
(2022)
Article
Biochemistry & Molecular Biology
Woo-Hyeon Jeong, Jin-Young Lee, Kyoung-Chan Lim, Hyun-Suk Kim
Summary: Nonapeptide adducts containing the active site serine inhibited by ethyl or methyl phosphoramidofluoridate were studied using LC-MS/HRMS, revealing expected biomarkers with a higher abundance of doubly charged ions for trace analysis.
Article
Chemistry, Applied
Fentahun Wondu Dagnaw, Yi-Ping Cai, Qin-Hua Song
Summary: In this study, three meso-substituted BODIPY piperazines were prepared for the rapid and sensitive detection of nerve agent simulants. Among them, BPA-2 showed the best fluorescence sensing performance with the lowest detection limits. Polymer test strips embedded with BPA-2 exhibited rapid response, high sensitivity, and selectivity for detecting nerve agents in gas phase.
Article
Chemistry, Analytical
Xiaoming Du, Yanjun Gong, Yangyang Ren, Liyang Fu, Ran Duan, Yibin Zhang, Yifan Zhang, Jincai Zhao, Yanke Che
Summary: This study develops a novel fluorophore with an active N-H vibration in the benzimidazole group for sensitive detection of gaseous sarin. By restricting the N-H vibration through interactions between the nucleophilic fluorine atom in sarin and the electrophilic hydrogen atom in the benzimidazole group, sensitive fluorescence-enhancing responses are achieved, with experimental and theoretical limits of detection reaching as low as 50 and 4.8 ppb, respectively. Coassembling this fluorophore with two other D-A fluorophores containing different acceptor groups, a sensor array is formed to obtain differential combined responses to gaseous sarin compared with various interferents. This two-member sensor array demonstrates the potential for detecting trace sarin in complex environments.
ANALYTICAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Carolina Cojocariu, Niculina Daniela Hadade, Mihai Cosmin Pascariu, Calin Ladasiu, Alina Serb, Eugen Sisu, Marius Georgescu
Summary: The study investigated the structure of trisilanolisobutyl-POSS, an important precursor for biocompatible materials and drug delivery systems, using (+) ESI-OT-mass spectrometry and multiple-stage fragmentation. A series of MS1 - MS10 spectra were obtained, which are the first reported in the field of organosilicon chemistry and pharmaceutical additives. The structure of the fragmentation ions was fully assigned.
Review
Biochemistry & Molecular Biology
Carlos A. Valdez, Roald N. Leif
Summary: The field of gas chromatography-mass spectrometry (GC-MS) in the analysis of chemical warfare agents, particularly focusing on organophosphorus-based nerve agents, is constantly evolving and essential for the rapid and accurate detection of these lethal agents. Derivatization reactions, primarily silylations and alkylations, have played a crucial role in efficiently detecting products arising from the degradation of these nerve agents for retrospective identification.
Article
Biotechnology & Applied Microbiology
Martin A. Hoffmann, Louis-Felix Nothias, Marcus Ludwig, Markus Fleischauer, Emily C. Gentry, Michael Witting, Pieter C. Dorrestein, Kai Duehrkop, Sebastian Boecker
Summary: The COSMIC workflow combines in silico structure database generation and annotation with a confidence score for accurate and efficient metabolite annotation. It outperforms spectral library search by annotating a substantial number of hits at low false discovery rates and can successfully annotate structures never reported before.
NATURE BIOTECHNOLOGY
(2022)
Article
Medicine, Legal
Harald John, Annika Richter, Markus Siegert, Florian Eyer, Horst Thiermann
Summary: Organophosphorus nerve agents are highly toxic chemical warfare agents banned by the Chemical Weapons Convention, but they have been used for warfare, assassination, and murder in recent years. A novel class of NP-adduct derivatives propionylated at its N-terminal phenylalanine residue has been developed for sensitive forensic analysis, especially when the OP agent does not form adducts with HSA. This method has been successfully applied to nerve agent-spiked samples and plasma samples of real cases of pesticide poisoning.
FORENSIC SCIENCE INTERNATIONAL
(2021)
Article
Engineering, Environmental
Sarah N. Dowling, Christine L. Skaggs, Charity G. Owings, Khadija Moctar, Christine J. Picard, Nicholas E. Manicke
Summary: This study found that blow flies can be used as environmental chemical sample collectors after a chemical warfare attack. By exposing blow flies to CWA simulants and pesticides and using liquid chromatography mass spectrometry, the persistence and detectability of these compounds could be determined. The results showed that the presence of CWA simulants and their hydrolysis products could be detected in fly guts for up to 14 days post-exposure.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)