Journal of Mass Spectrometry最新文献_第8页

The future role of mass spectrometry in proteomics: Embracing new technologies and building bridges for higher impact 质谱技术在蛋白质组学中的未来作用：拥抱新技术，搭建桥梁，扩大影响

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-11 DOI: 10.1002/jms.5028

Lindsay K. Pino

引用次数: 0

Quantitative mass spectrometry imaging (qMSI): A tutorial By Russell R. Kibbe and David C. Muddiman 定量质谱成像 (qMSI)：教程作者：Russell R. Kibbe 和 David C. Muddiman

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-08 DOI: 10.1002/jms.4932

Russell R. Kibbe, David C. Muddiman

引用次数: 0

Characterization of PEGylation sites in Neulasta and a biosimilar candidate with a combined fragmentation strategy in mass spectrometry analysis 利用质谱分析中的组合碎片策略确定 Neulasta 和一种候选生物仿制药中 PEG 化位点的特征。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-22 DOI: 10.1002/jms.5017

Navin Rauniyar, Alyssa J. Togle, Rachel A. Ronci, Diego Reyes, Xuemei Han

引用次数: 0

Crowd control of ions in the Astral analyzer Astral 分析仪中的离子群控制。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-19 DOI: 10.1002/jms.5006

Hamish Stewart, Dmitry Grinfeld, Johannes Petzoldt, Bernd Hagedorn, Michael Skoblin, Alexander Makarov, Christian Hock

引用次数: 0

Simplified processing and rapid quantification of buprenorphine, norbuprenorphine, and their conjugated metabolites in human plasma using UPLC–MS/MS: Assessment of buprenorphine exposure during opioid use disorder treatment 使用 UPLC-MS/MS 对人血浆中的丁丙诺啡、诺丁诺啡及其共轭代谢物进行简化处理和快速定量：评估阿片类药物使用障碍治疗期间的丁丙诺啡暴露情况。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-19 DOI: 10.1002/jms.5015

Wenchen Zhao, Osama Y. Alshogran, Hongfei Zhang, Anand Joshi, Elizabeth E. Krans, Steve Caritis, Imam H. Shaik, Raman Venkataramanan

{"title":"Simplified processing and rapid quantification of buprenorphine, norbuprenorphine, and their conjugated metabolites in human plasma using UPLC–MS/MS: Assessment of buprenorphine exposure during opioid use disorder treatment","authors":"Wenchen Zhao, Osama Y. Alshogran, Hongfei Zhang, Anand Joshi, Elizabeth E. Krans, Steve Caritis, Imam H. Shaik, Raman Venkataramanan","doi":"10.1002/jms.5015","DOIUrl":"10.1002/jms.5015","url":null,"abstract":"Opioid use disorder (OUD) is a chronic neurobehavioral ailment and is prevalent in pregnancy. OUD is commonly treated with methadone or buprenorphine (BUP). Pregnancy is known to alter the pharmacokinetics of drugs and may lead to changes in drug exposure and response. A simple, specific, and sensitive analytical method for measuring the parent drug and its metabolites is valuable for assessing the impact of pregnancy on drug exposure. A new liquid chromatography–tandem mass spectrometric method that utilized a simple protein precipitation procedure for sample preparation and four deuterated internal standards for quantification was developed and validated for BUP and its major metabolites (norbuprenorphine [NBUP], buprenorphine-glucuronide [BUP-G], and norbuprenorphine-glucuronide [NBUP-G]) in human plasma. The standard curve was linear over the concentration range of 0.05–100 ng/mL for BUP and NBUP, and 0.1–200 ng/mL for BUP-G and NBUP-G. Intra- and inter-day bias and precision were within ±15% of nominal values for all the analytes. Quality controls assessed at four levels showed high recovery consistently for all the analytes with minimal matrix effect. Adequate analyte stability was observed at various laboratory conditions tested. Overall, the developed method is simple, sensitive, accurate and reproducible, and was successfully applied for the quantification of BUP and its metabolites in plasma samples collected from pregnant women in a clinical study assessing BUP exposure during OUD treatment.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140158336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantitative mass spectrometry imaging (qMSI): A tutorial 定量质谱成像（qMSI）：教程。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-15 DOI: 10.1002/jms.5009

Russell R. Kibbe, David C. Muddiman

引用次数: 0

Estimation of thermodynamic and physicochemical properties of the alkali astatides: On the bond strength of molecular astatine (At2) and the hydration enthalpy of astatide (At−) 碱砹化物的热力学和物理化学性质的估计：关于分子砹（At2）的键强度和砹化物（At-）的水合焓。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-15 DOI: 10.1002/jms.5010

Peter C. Burgers, Lona Zeneyedpour, Theo M. Luider, John L. Holmes

{"title":"Estimation of thermodynamic and physicochemical properties of the alkali astatides: On the bond strength of molecular astatine (At2) and the hydration enthalpy of astatide (At−)","authors":"Peter C. Burgers, Lona Zeneyedpour, Theo M. Luider, John L. Holmes","doi":"10.1002/jms.5010","DOIUrl":"10.1002/jms.5010","url":null,"abstract":"The recent accurate and precise determination of the electron affinity (EA) of the astatine atom At0 warrants a re-investigation of the estimated thermodynamic properties of At0 and astatine containing molecules as this EA was found to be much lower (by 0.4 eV) than previous estimated values. In this contribution we estimate, from available data sources, the following thermodynamic and physicochemical properties of the alkali astatides (MAt, M = Li, Na, K, Rb, Cs): their solid and gaseous heats of formation, lattice and gas-phase binding enthalpies, sublimation energies and melting temperatures. Gas-phase charge-transfer dissociation energies for the alkali astatides (the energy requirement for M+At− ➔ M0 + At0) have been obtained and are compared with those for the other alkali halides. Use of Born-Haber cycles together with the new AE (At0) value allows the re-evaluation of ΔHf (At0)g (=56 ± 5 kJ/mol); it is concluded that (At2)g is a weakly bonded species (bond strength <50 kJ/mol), significantly weaker bonded than previously estimated (116 kJ/mol) and much weaker bonded than I2 (148 kJ/mol), but in agreement with the finding from theory that spin-orbit coupling considerably reduces the bond strength in At2. The hydration enthalpy (ΔHaq) of At− is estimated to be −230 ± 2 kJ/mol (using ΔHaq[H+] = −1150.1 kJ/mol), in good agreement with molecular dynamics calculations. Arguments are presented that the largest alkali halide, CsAt, like the smallest, LiF, will be only sparingly soluble in water, following the generalization from hard/soft acid/base principles that “small likes small” and “large likes large.”","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5010","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140131738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A general, most basic rule for ion dissociation: Protonated molecules 离子解离的一般最基本规则：质子化分子。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-06 DOI: 10.1002/jms.5003

Adriano Reis, Rodinei Augusti, Marcos N. Eberlin

{"title":"A general, most basic rule for ion dissociation: Protonated molecules","authors":"Adriano Reis, Rodinei Augusti, Marcos N. Eberlin","doi":"10.1002/jms.5003","DOIUrl":"10.1002/jms.5003","url":null,"abstract":"Contrary to the common but potentially misleading belief that when a protonated molecule is excited, it is its most stable protomer that will mandatorily dissociate, we demonstrate herein that, when rationalizing or predicting the chemistry of such ions, we should always search for the most labile protomer. This “most labile protomer” rule, based on the mobile proton model, states therefore that when a protonated molecule is heated, during ionization or by collisions for instance, the loosely bonded proton (H+) can acquire enough energy to detach itself from the most basic site of the molecule and then freely “walk through” the molecular framework to eventually find, if available, another protonation site, forming other less stable but more labile protomers, that is, protomers that may display lower dissociation thresholds. To demonstrate the validity of the “most labile protomer” rule as well as the misleading nature of the “most stable protomer” rule, we have selected several illustrative molecules and have collected their ESI(+)-MS/MS. To compare energies of precursors and products, we have also performed PM7 calculations and elaborated potential energy surface diagrams for their possible protomers and dissociation thresholds. We have also applied the “most labile protomer” rule to reinterpret—exclusively via classical charge-induced dissociation cleavages—several dissociation processes proposed for protonated molecules. In an accompanying letter, we have also applied a similar “most labile electromer” rule to ionized molecules.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140039505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spatial neurolipidomics—MALDI mass spectrometry imaging of lipids in brain pathologies 空间神经脂质组学--脑部病变中脂质的MALDI质谱成像。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-06 DOI: 10.1002/jms.5008

Durga Jha, Kaj Blennow, Henrik Zetterberg, Jeffrey N. Savas, Jörg Hanrieder

{"title":"Spatial neurolipidomics—MALDI mass spectrometry imaging of lipids in brain pathologies","authors":"Durga Jha, Kaj Blennow, Henrik Zetterberg, Jeffrey N. Savas, Jörg Hanrieder","doi":"10.1002/jms.5008","DOIUrl":"10.1002/jms.5008","url":null,"abstract":"Given the complexity of nervous tissues, understanding neurochemical pathophysiology puts high demands on bioanalytical techniques with respect to specificity and sensitivity. Mass spectrometry imaging (MSI) has evolved to become an important, biochemical imaging technology for spatial biology in biological and translational research. The technique facilitates comprehensive, sensitive elucidation of the spatial distribution patterns of drugs, lipids, peptides, and small proteins in situ. Matrix-assisted laser desorption ionization (MALDI)-based MSI is the dominating modality due to its broad applicability and fair compromise of selectivity, sensitivity price, throughput, and ease of use. This is particularly relevant for the analysis of spatial lipid patterns, where no other comparable spatial profiling tools are available. Understanding spatial lipid biology in nervous tissue is therefore a key and emerging application area of MSI research. The aim of this review is to give a concise guide through the MSI workflow for lipid imaging in central nervous system (CNS) tissues and essential parameters to consider while developing and optimizing MSI assays. Further, this review provides a broad overview of key developments and applications of MALDI MSI-based spatial neurolipidomics to map lipid dynamics in neuronal structures, ultimately contributing to a better understanding of neurodegenerative disease pathology.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140039508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety 整合密度泛函理论和化学电离质谱技术评估食品包装中的二苯甲酮衍生物：对提高食品质量和安全的影响。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-03-06 DOI: 10.1002/jms.5011

Manjeet Bhatia

{"title":"Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety","authors":"Manjeet Bhatia","doi":"10.1002/jms.5011","DOIUrl":"10.1002/jms.5011","url":null,"abstract":"Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI-MS) methods. These parameters are evaluated using B3LYP/6-311++** density functional theory (DFT) implemented on Gaussian code. Ion–molecule chemistry through the selection of reagent ions, reaction energetics and kinetics, thermodynamic stability, and reactivity of molecules deemed to foster VOC identification and quantification via CI-MS techniques. The VOCs under study are expected to undergo exothermic reactions from H3O+, NH4+, NO+, and O2+ ions, except endothermic proton transfer from NH4+ to 2-hydroxy-4-methoxybenzophenone and 2,3,4-trihydroxy benzophenone. These compounds possess less proton affinities than NH3 and are least stable in their protonated forms. The DFT computed properties provide the basis for developing reliable and accurate methods to detect and measure the presence of benzophenone and its derivatives in packaging materials and food products.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140039507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0