Chemistry methods : new approaches to solving problems in chemistry最新文献_第10页

Flow Synthesis of Single and Mixed Metal Oxides 流动合成单一和混合金属氧化物

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-16 DOI: 10.1002/cmtd.202200007

Dr. Zachary S. Campbell, Steven Baro, Dr. Yunfei Gao, Prof. Fanxing Li, Prof. Milad Abolhasani

引用次数: 1

Velocity-resolved Laser-induced Desorption for Kinetics on Surface Adsorbates 表面吸附动力学的速度分辨激光诱导解吸

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-02 DOI: 10.1002/cmtd.202200028

Kim Pappendorf, Dr. Kai Golibrzuch, Tian-Li Zhong, Dr. Sven Schwabe, Prof. Dr. Theofanis Kitsopoulos, Prof. Dr. Alec M. Wodtke

引用次数: 0

Cover Picture: Velocity-resolved Laser-induced Desorption for Kinetics on Surface Adsorbates (Chem. Methods 5/2022) 封面图:表面吸附动力学的速度分辨激光诱导解吸(化学)。方法5/2022)

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-05-02 DOI: 10.1002/cmtd.202200029

Kim Papendorf, Dr. Kai Golibrzuch, Tianli Zhong, Dr. Sven Schwabe, Prof. Dr. Theofanis N. Kitsopoulos, Prof. Dr. Alec M. Wodtke

引用次数: 0

SupraFit – An Open Source Qt Based Fitting Application to Determine Stability Constants from Titration Experiments** SupraFit -一个开源的基于Qt的拟合应用程序，用于确定滴定实验的稳定性常数

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-28 DOI: 10.1002/cmtd.202200006

Conrad Hübler

引用次数: 0

ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice** ASpecD:聚焦于可重复性和良好科学实践的光谱数据分析的模块化框架**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-28 DOI: 10.1002/cmtd.202100097

Jara Popp, Dr. Till Biskup

{"title":"ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice**","authors":"Jara Popp, Dr. Till Biskup","doi":"10.1002/cmtd.202100097","DOIUrl":"https://doi.org/10.1002/cmtd.202100097","url":null,"abstract":"Reproducibility is at the heart of science. However, most published results usually lack the information necessary to be independently reproduced. Even more, most authors will not be able to reproduce the results from a few years ago due to lacking a gap-less record of every processing and analysis step including all parameters involved. There is only one way to overcome this problem: developing robust tools for data analysis that, while maintaining a maximum of flexibility in their application, allow the user to perform advanced processing steps in a scientifically sound way. At the same time, the only viable approach for reproducible and traceable analysis is to relieve the user of the responsibility for logging all processing steps and their parameters. This can only be achieved by using a system that takes care of these crucial though often neglected tasks. Here, we present a solution to this problem: a framework for the analysis of spectroscopic data (ASpecD) written in the Python programming language that can be used without any actual programming needed. This framework is made available open-source and free of charge and focusses on usability, small footprint and modularity while ensuring reproducibility and good scientific practice. Furthermore, we present a set of best practices and design rules for scientific software development and data analysis. Together, this empowers scientists to focus on their research minimising the need to implement complex software tools while ensuring full reproducibility. We anticipate this to have a major impact on reproducibility and good scientific practice, as we raise the awareness of their importance, summarise proven best practices and present a working user-friendly software solution.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202100097","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91879342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Velocity-resolved Laser-induced Desorption for Kinetics on Surface Adsorbates 表面吸附剂上速度分辨激光诱导解吸动力学

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-13 DOI: 10.1002/cmtd.202200017

Kim Papendorf, Dr. Kai Golibrzuch, Tianli Zhong, Dr. Sven Schwabe, Prof. Dr. Theofanis N. Kitsopoulos, Prof. Dr. Alec M. Wodtke

{"title":"Velocity-resolved Laser-induced Desorption for Kinetics on Surface Adsorbates","authors":"Kim Papendorf, Dr. Kai Golibrzuch, Tianli Zhong, Dr. Sven Schwabe, Prof. Dr. Theofanis N. Kitsopoulos, Prof. Dr. Alec M. Wodtke","doi":"10.1002/cmtd.202200017","DOIUrl":"10.1002/cmtd.202200017","url":null,"abstract":"Most experimental methods for studying the kinetics of surface reactions – for example, temperature programmed desorption (TPD), molecular beam relaxation spectrometry (MBRS) and velocity-resolved kinetics (VRK) – employ detection schemes that require thermal desorption. However, many adsorbates – for example reaction intermediates – never leave the surface under reaction conditions. In this paper, we present a new method to measure adsorbate concentrations on catalytic surfaces and demonstrate its utility for studying thermal desorption kinetics. After a short-pulsed molecular beam deposits CO or NH3 on Pt (111), the surface is irradiated with an ultrashort laser pulse that induces desorption. Another tightly focused ultrashort laser pulse ionizes the gas-phase molecules by a non-resonant multiphoton process and the ions are detected. This two-laser signal is then recorded as a function of time after the dosing molecular beam pulse and decays exponentially. First-order thermal desorption rate constants are obtained over a range of temperatures and found to be in good agreement with past reports. Ion detection is done mass selectively with ion-imaging, dispersing the gas phase molecules by their velocities. Since laser-induced desorption (LID) produces hyperthermal gas phase molecules, they can be detected with little or no background. This approach is highly surface-specific and exhibits sensitivity below 10−4 ML coverage. Because the signals are linearly proportional to adsorbate concentration, the method can be employed at lower temperatures than VRK, whose signal is proportional to reaction rate.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41344470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rapidly Signal-enhanced Metabolites for Atomic Scale Monitoring of Living Cells with Magnetic Resonance 磁共振快速信号增强代谢物在活细胞原子尺度监测中的应用

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-07 DOI: 10.1002/cmtd.202200023

Dr. Yonghong Ding, Dr. Sergey Korchak, Dr. Salvatore Mamone, Dr. Anil P. Jagtap, Dr. Gabriele Stevanato, Sonja Sternkopf, Denis Moll, Henning Schroeder, Dr. Stefan Becker, Prof. Dr. André Fischer, Dr. Ellen Gerhardt, Prof. Dr. Tiago F. Outeiro, Dr. Felipe Opazo, Prof. Dr. Christian Griesinger, Dr. Stefan Glöggler

{"title":"Rapidly Signal-enhanced Metabolites for Atomic Scale Monitoring of Living Cells with Magnetic Resonance","authors":"Dr. Yonghong Ding, Dr. Sergey Korchak, Dr. Salvatore Mamone, Dr. Anil P. Jagtap, Dr. Gabriele Stevanato, Sonja Sternkopf, Denis Moll, Henning Schroeder, Dr. Stefan Becker, Prof. Dr. André Fischer, Dr. Ellen Gerhardt, Prof. Dr. Tiago F. Outeiro, Dr. Felipe Opazo, Prof. Dr. Christian Griesinger, Dr. Stefan Glöggler","doi":"10.1002/cmtd.202200023","DOIUrl":"10.1002/cmtd.202200023","url":null,"abstract":"Nuclear magnetic resonance (NMR) is widely applied from analytics to biomedicine although it is an inherently insensitive phenomenon. Overcoming sensitivity challenges is key to further broaden the applicability of NMR and, for example, improve medical diagnostics. Here, we present a rapid strategy to enhance the signals of 13C-labelled metabolites with para-hydrogen and, in particular, 13C-pyruvate, an important molecule for the energy metabolism. We succeeded to obtain an average of 27 % 13C polarization of 1-13C-pyruvate in water which allowed us to introduce two applications for studying cellular metabolism. Firstly, we demonstrate that the metabolism of 1-13C-pyruvate can serve as a biomarker in cellular models of Parkinson's disease and, secondly, we introduce the opportunity to combine real-time metabolic analysis with protein structure determination in the same cells. Based on the here presented results, we envision the use of our approach for future biomedical studies to detect diseases.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47172631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 12

μFlowCal – High-Resolution Differential Flow Microcalorimeter for the Measurement of Heats of Mixing μFlowCal -用于测量混合热的高分辨率差分流微热量计

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-03 DOI: 10.1002/cmtd.202200020

Dr. Inês C. M. Vaz, Manuel C. Torres, Fernando M. T. Silva, Francisco S. Carpinteiro., Prof. Luís M. N. B. F. Santos

引用次数: 0

Cover Picture: μFlowCal – High-Resolution Differential Flow Microcalorimeter for the Measurement of Heats of Mixing (Chem. Methods 4/2022) 封面图片:μFlowCal -用于测量混合热的高分辨率差分流微热量计(化学)。方法4/2022)

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-01 DOI: 10.1002/cmtd.202200021

Dr. Inês C. M. Vaz, Manuel C. Torres, Fernando M. T. Silva, Francisco S. Carpinteiro., Prof. Luís M. N. B. F. Santos

引用次数: 0

An Adaptive Auto-Synthesizer using Online PAT Feedback to Flexibly Perform a Multistep Reaction 一种使用在线PAT反馈灵活执行多步反应的自适应自动合成器

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-01 DOI: 10.1002/cmtd.202200009

Junliang Liu, Yusuke Sato, Fan Yang, Andrew J. Kukor, Prof. Jason E. Hein

{"title":"An Adaptive Auto-Synthesizer using Online PAT Feedback to Flexibly Perform a Multistep Reaction","authors":"Junliang Liu, Yusuke Sato, Fan Yang, Andrew J. Kukor, Prof. Jason E. Hein","doi":"10.1002/cmtd.202200009","DOIUrl":"10.1002/cmtd.202200009","url":null,"abstract":"Automated chemical synthesizers have become more common in recent years but struggle to apply rigid procedures to broad substrate scopes. We have developed an adaptive auto-synthesizer that uses online HPLC and FTIR measurements to adapt to the changing reactivities of different substrates, allowing precise control of reaction conditions. To do so, we designed a flexibly-timed procedure consisting of specific actions performed by our platform when specific reaction-monitoring checkpoints are met. Online HPLC allowed our system to autonomously separate, label and quantify most reaction components, with orthogonal FTIR enabling non-UV active species to be additionally tracked. We tested our platform with CDI-mediated multistep amidation reactions using a variety of different acid and amine substrates. To demonstrate the high reproducibility and control afforded by our system, we determined the relative rates of both acid activation and subsequent amidation, providing insight into substrate reactivities and the reaction mechanism.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200009","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41777092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6