讨论会议的讨论总结和研究论文，重点关注物理化学及其接口的快速发展领域

Faraday Discussions is a journal that focuses on the rapid developments in the field of physical chemistry and its interfaces, publishing discussion summaries and research papers.

《Faraday Discussions》是一个专注于物理化学及其交叉领域快速发展的讨论会议，发布讨论总结和研究论文。

Faraday Discussions

This study aims to assess the clinical utility of a rapid fiber-optic Raman spectroscopy technique developed for enhancing<italic>in vivo</italic>diagnosis of gastric precancer during endoscopic examination. We have developed a real-time fiber-optic Raman spectroscopy system capable of simultaneously acquiring both fingerprint (FP) (<italic>i.e.</italic>, 800–1800 cm−1) and high-wavenumber (HW) (<italic>i.e.</italic>, 2800–3600 cm−1) Raman spectra from gastric tissue<italic>in vivo</italic>at endoscopy. A total of 5792 high-quality<italic>in vivo</italic>FP/HW Raman spectra (normal (<italic>n</italic>= 5160); dysplasia (<italic>n</italic>= 155), and adenocarcinoma (<italic>n</italic>= 477)) were acquired in real-time from 441 tissue sites (normal (<italic>n</italic>= 396); dysplasia (<italic>n</italic>= 11), and adenocarcinoma (<italic>n</italic>= 34)) of 191 gastric patients (normal (<italic>n</italic>= 172); dysplasia (<italic>n</italic>= 6), and adenocarcinoma (<italic>n</italic>= 13)) undergoing routine endoscopic examinations. Partial least squares discriminant analysis (PLS-DA) together with leave-one-patient-out cross validation (LOPCV) were implemented to develop robust spectral diagnostic models. The FP/HW Raman spectra differ significantly between normal, dysplasia and adenocarcinoma of the stomach, which can be attributed to changes in proteins, lipids, nucleic acids, and the bound water content. PLS-DA and LOPCV show that the fiber-optic FP/HW Raman spectroscopy provides diagnostic sensitivities of 96.0%, 81.8% and 88.2%, and specificities of 86.7%, 95.3% and 95.6%, respectively, for the classification of normal, dysplastic and cancerous gastric tissue, superior to either the FP or HW Raman techniques alone. Further dichotomous PLS-DA analysis yields a sensitivity of 90.9% (10/11) and specificity of 95.9% (380/396) for the detection of gastric dysplasia using FP/HW Raman spectroscopy, substantiating its clinical advantages over white light reflectance endoscopy (sensitivity: 90.9% (10/11), and specificity: 51.0% (202/396)). This work demonstrates that the fiber-optic FP/HW Raman spectroscopy technique has great promise for enhancing<italic>in vivo</italic>diagnosis of gastric precancer during routine endoscopic examination.

Jianfeng Wang

Kan Lin

Wei Zheng

Khek Yu Ho

Ming Teh

Khay Guan Yeoh

Zhiwei Huang

Fiber-optic Raman spectroscopy for in vivo diagnosis of gastric dysplasia

Atmospheric gas-to-particle conversion is a crucial or even dominant contributor to haze formation in Chinese megacities in terms of aerosol number, surface area and mass. Based on our comprehensive observations in Beijing during 15 January 2018-31 March 2019, we are able to show that 80-90% of the aerosol mass (PM2.5) was formed via atmospheric reactions during the haze days and over 65% of the number concentration of haze particles resulted from new particle formation (NPF). Furthermore, the haze formation was faster when the subsequent growth of newly formed particles was enhanced. Our findings suggest that in practice almost all present-day haze episodes originate from NPF, mainly since the direct emission of primary particles in Beijing has considerably decreased during recent years. We also show that reducing the subsequent growth rate of freshly formed particles by a factor of 3-5 would delay the buildup of haze episodes by 1-3 days. Actually, this delay would decrease the length of each haze episode, so that the number of annual haze days could be approximately halved. Such improvement in air quality can be achieved with targeted reduction of gas-phase precursors for NPF, mainly dimethyl amine and ammonia, and further reductions of SO2 emissions. Furthermore, reduction of anthropogenic organic and inorganic precursor emissions would slow down the growth rate of newly-formed particles and consequently reduce the haze formation.

Markku Kulmala

Lubna Dada

Kaspar R. Daellenbach

Chao Yan

Dominik Stolzenburg

Jenni Kontkanen

Ekaterina Ezhova

Simo Hakala

Saana Tuovinen

Tom V. Kokkonen

Mona Kurppa

Runlong Cai

Ying Zhou

Rujing Yin

Rima Baalbaki

Tommy Chan

Biwu Chu

Chenjuan Deng

Yueyun Fu

Maofa Ge

Hong He

Liine Heikkinen

Heikki Junninen

Yiliang Liu

Yiqun Lu

Wei Nie

Anton Rusanen

Ville Vakkari

Yonghong Wang

Gan Yang

Lei Yao

Jun Zheng

Joni Kujansuu

Juha Kangasluoma

Tuukka Petäjä

Pauli Paasonen

Leena Järvi

Douglas Worsnop

Aijun Ding

Yongchun Liu

Lin Wang

Jingkun Jiang

Federico Bianchi

Veli-Matti Kerminen

Is reducing new particle formation a plausible solution to mitigate particulate air pollution in Beijing and other Chinese megacities?

减少新粒子生成是否是缓解北京及其他中国特大城市颗粒物空气污染的可行解决方案？

George Schatz opened a general discussion of the paper by Zhong-Qun Tian: The dependence of Raman intensities with the angle of incidence and angle of scattering is an important issue. This was described for flat surfaces long ago (before SERS) by Greenler and Schlager.1 How do your results dif

Hannah Aitchison

Javier Aizpurua

Heike Arnolds

Jeremy Baumberg

Steven Bell

Alois Bonifacio

Rohit Chikkaraddy

Paul Dawson

Bart de Nijs

Volker Deckert

Ines Delfino

Giuliana Di Martino

Olga Eremina

Karen Faulds

Augustus Fountain

Sylwester Gawinkowski

Mayte Gomez Castano

Roy Goodacre

Jennifer Gracie

Duncan Graham

Jason Guicheteau

Laurence Hardwick

Mike Hardy

Christian Heck

Lauren Jamieson

Marlous Kamp

Alex Keeler

Christian Kuttner

Judith Langer

Sumeet Mahajan

Natalia Martín Sabanés

Kei Murakoshi

Marc Porter

George Schatz

Sebastian Schlücker

Zhongqun Tian

Ashish Tripathi

Richard Van Duyne

Peter Vikesland

Analytical SERS: general discussion

分析SERS：一般性讨论

The surface-enhanced Raman scattering (SERS) of molecular species in plasmonic cavities can be described as an optomechanical process where plasmons constitute an optical cavity of reduced effective mode volume which effectively couples to the vibrations of the molecules. An optomechanical Hamiltonian can address the full quantum dynamics of the system, including the phonon population build-up, the vibrational pumping regime, and the Stokes–anti-Stokes correlations of the photons emitted. Here we describe in detail two different levels of approximation to the methodological solution of the optomechanical Hamiltonian of a generic SERS configuration, and compare the results of each model in light of recent experiments. Furthermore, a phenomenological semi-classical approach based on a rate equation of the phonon population is demonstrated to be formally equivalent to that obtained from the full quantum optomechanical approach. The evolution of the Raman signal with laser intensity (thermal, vibrational pumping and instability regimes) is accurately addressed when this phenomenological semi-classical approach is properly extended to account for the anti-Stokes process. The formal equivalence between semi-classical and molecular optomechanics descriptions allows us to describe the vibrational pumping regime of SERS through the classical cross sections which characterize a nanosystem, thus setting a roadmap to describing molecular optomechanical effects in a variety of experimental situations.

Mikołaj K. Schmidt

Ruben Esteban

Felix Benz

Jeremy J. Baumberg

Linking classical and molecular optomechanics descriptions of SERS

将经典与分子光力学描述联系起来的表面增强拉曼散射研究

It is clear that investigating how bacterial cells work by analysing their functional roles in microbial communities is very important in environmental, clinical and industrial microbiology. The benefits of linking genes to their respective functions include the reliable identification of the causative agents of various diseases, which would permit appropriate and timely treatment in healthcare systems. In industrial and municipal wastewater treatment and management, such knowledge may allow for the manipulation of microbial communities, such as through bioaugmentation, in order to improve the efficiency and effectiveness of bioremediation processes. Stable isotope probing coupled with identification techniques has emerged to be a potentially reliable tool for the discrimination, identification and characterization of bacteria at community and single cell levels, knowledge which can be utilized to link microbially mediated bioprocesses to phylogeny. Development of the surface-enhanced Raman scattering (SERS) technique offers an exciting alternative to the Raman and Fourier-transform infrared spectroscopic techniques in understanding the metabolic processes of microorganisms<italic>in situ</italic>. SERS employing Ag and Au nanoparticles can significantly enhance the Raman signal, making it an exciting candidate for the analysis of the cellular components of microorganisms. In this study,<italic>Escherichia coli</italic>cells were cultivated in minimal medium containing different ratios of12C/13C glucose and/or14N/15N ammonium chloride as the only carbon and nitrogen sources respectively, with the overall final concentrations of these substrates being constant. After growth, the<italic>E. coli</italic>cells were analyzed with SERS employing an<italic>in situ</italic>synthesis of Ag nanoparticles. This novel investigation of the SERS spectral data with multivariate chemometrics demonstrated clear clusters which could be correlated to the SERS spectral shifts of biomolecules from cells grown and hence labelled with13C and15N atoms. These shifts reflect the isotopic content of the bacteria and quantification of the isotope levels could be established using chemometrics based on partial least squares regression.

短名	Faraday Discuss.
Journal Impact	3.54
国际分区	CHEMISTRY, PHYSICAL(Q3)
期刊索引	SCI Q3中科院 3 区

ISSN	1364-5498
h-index	120
国内分区	化学(3区)化学物理化学(3区)

涉及主题	化学物理量子力学有机化学材料科学工程类生物生物化学计算机科学物理化学纳米技术复合材料化学工程光学热力学
出版信息	出版商: Royal Society of Chemistry，出版周期: ，期刊类型: journal，开源期刊: 否
基本数据	创刊年份: 1991，原创研究文献占比: 100.00%，自引率:0.00%， Gold OA占比: 46.27%
平均审稿周期	网友分享经验：偏慢,4-8周

Faraday Discussions

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Fiber-optic Raman spectroscopy for in vivo diagnosis of gastric dysplasia

Is reducing new particle formation a plausible solution to mitigate particulate air pollution in Beijing and other Chinese megacities?

Analytical SERS: general discussion

Linking classical and molecular optomechanics descriptions of SERS

Quantitative detection of isotopically enrichedE. colicells by SERS

Discovering synthesis targets: general discussion

Discovering trends in big data: general discussion

Discovering structure–property correlations: general discussion

Discovering chemical structure: general discussion

Understanding dynamics and mechanisms: general discussion