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Current frontiers in quantum chemical simulations of NIR spectra – Polymers, biomolecules, aqueous matrix and interpretation of instrumental difference of handheld spectrometers 近红外光谱量子化学模拟的最新前沿——聚合物、生物分子、水性基质和手持式光谱仪仪器差异的解释
Pub Date : 2021-11-16 DOI: 10.1177/09603360211059285
J. Grabska
Analytical near-infrared (NIR) spectroscopy has developed rapidly over the past few decades and is today of incredible value for academic, industrial and institutional laboratories. These developments are closely related to the development of instruments and miniaturization, as well as the methods of multivariate analysis. The strong stimulus for the development of NIR spectroscopy originating from the application field resulted in the advancement of this technique to suite unitarian goals. By contrast, less actively explored have been the foundations of NIR spectroscopy. Much of the information contained in the NIR spectrum is still not easily accessible for the purpose of basic research. In the past few years, a promising development has been made in application of the methods of computational chemistry to NIR spectroscopy. In this article, the current frontier of this advancement is summarized. The scope of the recent accomplishments shifts closer to the challenging real-life problems, such as interactions of the analysed molecules with the matrix, including the aqueous environment. Particular attention was given to the interpretation of the chemical factors underlying instrumental differences between miniaturized NIR spectrometers using different technology and optical solutions. The applicability of the methods of computational chemistry to unravel intricate NIR spectral features of complex molecules such as biomolecules and polymers should be highlighted as well.
近红外(NIR)光谱分析在过去的几十年里发展迅速,今天对学术、工业和机构实验室具有不可思议的价值。这些发展与仪器和小型化的发展以及多变量分析方法密切相关。来自应用领域对近红外光谱技术发展的强烈刺激,促使该技术向着一神论的目标发展。相比之下,较少积极探索的是近红外光谱的基础。近红外光谱中包含的许多信息仍然不容易用于基础研究。近年来,计算化学方法在近红外光谱中的应用取得了可喜的进展。本文对该技术的研究现状进行了综述。最近取得的成就的范围更接近具有挑战性的现实问题,例如分析分子与基质的相互作用,包括水环境。特别注意解释使用不同技术和光学解决方案的小型化近红外光谱仪之间仪器差异的化学因素。计算化学方法在揭示复杂分子(如生物分子和聚合物)复杂的近红外光谱特征方面的适用性也应得到强调。
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引用次数: 3
ChemHouse: A research and development centre for chemometrics ChemHouse:化学计量学研究和发展中心
Pub Date : 2021-11-14 DOI: 10.1177/09603360211059284
J. Boulet, M. Brandolini-Bunlon, G. Chaix, B. Jaillais, E. Latrille, M. Lesnoff, A. Mallet, S. M. Garcia, M. Metz, J.M. Roger, V. Rossard, DN Rutledge, R. Servien
The aim of this article is to present the different activities of ChemHouse and to give an overview of the first years of operation. Detailed information can be found on the ChemHouse website (http://chemproject.org/ch emhouse). A few years ago, some researchers from Montpellier, France, created ChemHouse, a multiinstitute research cluster (INRAE, CIRAD, Irstea, University of Montpellier). This creation was guided by the development of three tools, mainly applied to near infrared spectrometry (NIRS): CheMoocs, a MOOC dedicated to chemometrics for NIRS; ChemFlow, a free and open software tool, allowing anyone to implement the techniques learned in CheMoocs and ChemData, an open database. ChemHouse aims at ensuring an open and shared scientific animation to encourage national and international collaborations in chemometrics, in particular in the form of hosting researchers, and to allow the collaborative development of own research. ChemHouse also hosts the forges of the three tools: CheMoocs, ChemFlow and ChemData. Today, ChemHouse has 48 members (Cf https://chemproject.org/chemHouse/ team). Every fortnight, ChemHouse members are invited to meet to discuss the operational and research issues of the cluster, without any restrictions. At each session, a member (or an outsider, if invited by a member) leads a scientific seminar around a presentation on a topic of their choice. More than 40 scientific presentations have been held in ChemHouse over the two years: 2019 and 2020. Some specific sessions are organised in the form of collective work on data and processing methodology, with for example participation in scientific conference shootouts. A list of these presentations and their content is available on the ChemHouse website at http://chemproject.org/chemhouse/ressources. Many ChemHouse seminars have been devoted to topical research issues:
本文的目的是介绍ChemHouse的不同活动,并概述其第一年的运营情况。详细信息可在ChemHouse网站(http://chemproject.org/ch emhouse)上找到。几年前,来自法国蒙彼利埃的一些研究人员创建了ChemHouse,这是一个多研究所研究集群(INRAE, CIRAD, Irstea,蒙彼利埃大学)。这一创造是由三个主要应用于近红外光谱(NIRS)的工具的开发指导的:CheMoocs,一个致力于近红外光谱化学计量学的MOOC;ChemFlow是一款免费开放的软件工具,任何人都可以使用CheMoocs和ChemData(一个开放的数据库)中学到的技术。ChemHouse旨在确保一个开放和共享的科学动画,以鼓励化学计量学方面的国家和国际合作,特别是以主办研究人员的形式,并允许合作开发自己的研究。ChemHouse还拥有三种工具的锻造:CheMoocs, ChemFlow和ChemData。如今,ChemHouse拥有48名成员(Cf https://chemproject.org/chemHouse/ team)。每隔两周,化学之家的成员被邀请开会讨论集群的业务和研究问题,不受任何限制。在每次会议上,一名成员(或一名外部成员,如果成员邀请)围绕他们选择的主题主持一个科学研讨会。在2019年和2020年这两年里,在ChemHouse举办了40多场科学演讲。一些具体的会议以关于数据和处理方法的集体工作的形式组织,例如参加科学会议的枪战。这些演讲及其内容的列表可在ChemHouse网站http://chemproject.org/chemhouse/ressources上获得。许多ChemHouse研讨会都致力于专题研究问题:
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引用次数: 0
Dairy September 乳制品9月
Pub Date : 2021-09-01 DOI: 10.1177/09603360211049982
16–30 September, Melbourne, Australia, IEEE Photonics Concerence (IPC), https://ieee-ipc.org/ 26 September – 1 October, Rhode Island Convention Center, Providence, RI, USA, SCIX 2021. https://www. scixconference.org/scix-future-conferences 30 September – 1 October, Porto, Portugal. 1st SensorFint Workshop. https://www.sensorfint.eu/events/ sensorfint2021/ 17–21 October, Beijing, China, NIR 2021 – The 20th International Conference on NIR, http://www.nir2021.com (online) 16–21 December, Honolulu, Hawaii, USA, Pacifichem. https://pacifichem.org.
9月16-30日,墨尔本,澳大利亚,IEEE光子学会议(IPC), https://ieee-ipc.org/ 9月26日- 10月1日,罗德岛会议中心,普罗维登斯,RI,美国,SCIX 2021。https://www。scixconference.org/scix-future-conferences 9月30日至10月1日,葡萄牙波尔图,第一届传感器fint研讨会。https://www.sensorfint.eu/events/ sensorfint2021/ 10月17-21日,中国北京,NIR 2021 -第二十届NIR国际会议,http://www.nir2021.com(在线)12月16-21日,美国夏威夷檀香山,Pacifichem。https://pacifichem.org。
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引用次数: 0
Sensing Lab: Food Science and Technology Division, Department of Food, Environmental and Nutritional Sciences – University of Milan 传感实验室:米兰大学食品、环境和营养科学系食品科学与技术部
Pub Date : 2021-09-01 DOI: 10.1177/09603360211046605
S. Grassi, E. Casiraghi, C. Alamprese
This paper keeps on the series of articles aimed at presenting to the readers of NIR News the research groups active in the field of NIR spectroscopy in Italy. In detail, the activities of the Sensing Lab research group of the Department of Food, Environmental and Nutritional Sciences (University of Milan) are described.
本文继续发表一系列文章,旨在向近红外新闻的读者介绍活跃在意大利近红外光谱领域的研究小组。详细介绍了米兰大学食品、环境和营养科学系传感实验室研究小组的活动。
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引用次数: 0
Dr. Phil Williams named to Canadian Agricultural Hall of Fame for 2021 菲尔·威廉姆斯博士将于2021年入选加拿大农业名人堂
Pub Date : 2021-09-01 DOI: 10.1177/09603360211046610
E. Ciurczak
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引用次数: 0
Selected References 选择引用
Pub Date : 2021-09-01 DOI: 10.1177/09603360211050200
(1) Ackoff, R., and F. Emery. 1974. “O tseleustremlennykh sistemakh.” Moscow: Soviet Radio. (2) Asmolov, A.G. 1982. “Osnovnye poniatiia psikhologicheskogo analiza v teorii deiatel’nosti.” Voprosy psikhologii, no. 2, pp. 14 – 28. (3) ______. 2007. Psikhologiia lichnosti: kul’turno-istoricheskoe ponimaniie razvitiia cheloveka. Moscow: Smysl; Akademiia. (4) Asmolov, A.G., and V.A. Petrovsky. 1978. “O dinamicheskom podkhode k psikhologicheskomu analizu deiatel’nosti.” Voprosy psikhologii, no. 1, pp. 70 – 80. (5) Bakhtin, M.M. 1975. Voprosy literatury i estetiki. Moscow: Khudozh. lit. (6) Bandura, A. 1986. Social foundation of thought and action. Englewood Cliffs (NJ): Prentice-Hall. (7) Basov, M.Ia. 1928. Obshchie osnovy pedologii. Moscow, Leningrad: GIZ. (8) Bernstein, N.A. 1990. Fiziologiia dvizhenii i aktivnost. Moscow: Nauka. (9) Bogoiavlenskaia, D.B. 1983. Intellektual’naia aktivnost’ kak problema tvorchestva. Rostov-on-Don: Izd-vo Rostovskogo gosudarstvennogo universiteta. (10) Borodenko, M.V. 1996. Dva litsa Ianusa-smekha. Rostov-on-Don: Fenix. (11) Bourbaki, N. 1965. Teoriia mnozhestv. Moscow: Mir. (12) Bourbaki, N. 1966. Obshchaia topologiia. Основные структуры. Moscow: Mir. (13) Brehm, J.W. 1966. A theory of psychological reactance. New York: Academic Press. (14) Brehm, J.W., and E. Rosen. 1972. Attractiveness of old alternatives. When a new attractive alternative is introduced. Journal of Personality and Social Psychology, no. 3, vol. 20, pp. 261 – 66.
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引用次数: 0
Beloved Spectroscopist and Friend 亲爱的光谱学家和朋友
Pub Date : 2021-06-01 DOI: 10.1177/09603360211024981
Nanning Cao, H. Mark, Debbie Peru, Gary E. Ritchie, P. Williams
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引用次数: 0
The 4th Aquaphotomics International Conference – Report 第四届水生生物学国际会议报告
Pub Date : 2021-06-01 DOI: 10.1177/09603360211026037
J. Munćan, Lawrence Wang, R. Tsenkova
The 4th Aquaphotomics International Conference organized by Aquaphotomics International Society and Biomeasurement Technology Laboratory, Graduate School of Agricultural Science, Kobe University was this year organized as a hybrid event. The first day of the Conference, 20 March, was held on-site at the Centennial (Rokko) Hall of Kobe University, and broadcasted in real-time for the online participants (Figure 1, left). Owing to the kind support of Tsukino Shizuku Foundation, real-time interpretation in Japanese language was provided (Figure 1, right). After the opening of the Conference by the Chairman of the Aquaphotomics International Society Prof. Dr Roumiana Tsenkova, the program kicked-off with the pre-Conference Aquaphotomics Workshop. The workshop was organized by Dr Jelena Muncan, one of the leading aquaphotomics researchers and Prof. Dr Federico Marini, one of the world experts and leaders in chemometrics and data analysis. While Federico provided the ground from which one can literally build up all the most important knowledge for successful spectral pre-processing, Jelena gave a step-by-step tutorial for aquaphotomics spectral and data analysis, showing examples from her own experience and highlighting the critical need-toknow points. The workshop was attended by almost 150 people (Figure 2, left) from most diverse backgrounds and educational levels. The Conference continued with the traditional Aquaphotomics Open Lecture, free of charge to all who wanted to attend, by the founder of Aquaphotomics, Prof. Dr Roumiana Tsenkova. This year, however, the Open Lecture was somewhat special. It was the last lecture which she gave as a professor of Graduate School of Agricultural Science of Kobe University, head of the Bio Measurement Laboratory, the function she performed since 1996, making it in the same time her retirement speech. The Lecture was listened by more than 300 people (Figure 2, right) and ended with a surprise collage video for Prof. Tsenkova, made by her colleagues, friends, co-workers and associates from all around the world, who sent beautiful messages with good wishes for her retirement and reflections on her career, personality and character. Prof. Tsenkova was first pleasantly surprised, laughing at some comments, being amazed by the amount of effort some people put in creation of videos, and also kindness of the messages. By the end, despite her stoic efforts, it was not possible to hide the tears of gratitude (Figure 3). When her former students appeared and Dr Mutsuo Iwamoto handed large bouquets of flowers it was really emotional for all, not just for Prof. Tsenkova. After the short rest, the Conference featured a session Leading Edge of Science, chaired online by Prof. Dr Christian Huck, who joined from Austria (Figure 4). The Conference was honored to present as keynote speakers in this session, persons who were always leaders of development in spectroscopy, both in Japan and the whole world – Dr Mutsuo Iwamoto and P
第四届Aquaphotomics国际会议由Aquaphotomics国际学会和神户大学农业科学研究生院生物测量技术实验室联合举办。会议的第一天,3月20日,在神户大学百周年纪念堂现场举行,并向在线与会者实时广播(图1,左)。在Tsukino Shizuku基金会的热心支持下,我们提供了日语实时翻译(图1,右)。会议由Aquaphotomics International Society主席Roumiana Tsenkova教授主持开幕,会议以会前的Aquaphotomics Workshop拉开序幕。研讨会由水相组学的主要研究人员之一Jelena Muncan博士和化学计量学和数据分析的世界专家和领导者之一Federico Marini教授组织。而费德里科提供了地面,从字面上可以建立成功的光谱预处理所有最重要的知识,耶莱娜给出了一个循序渐进的教程,从她自己的经验中展示了例子,并突出了关键的需要知道的点。参加讲习班的有来自不同背景和教育水平的近150人(图2,左)。会议继续进行了传统的Aquaphotomics公开讲座,由Aquaphotomics创始人Roumiana Tsenkova教授博士免费向所有想参加的人开放。然而,今年的公开讲座有些特别。这是她自1996年以来担任神户大学农业科学研究生院教授和生物测量实验室主任的最后一次演讲,同时也是她的退休演讲。讲座有超过300人聆听(图2,右),并以一段为Tsenkova教授制作的拼贴视频结束,该视频由她来自世界各地的同事、朋友、同事和同事制作,他们发来了美好的信息,祝福她退休,并对她的职业、个性和品格进行了反思。Tsenkova教授首先感到惊喜,对一些评论笑了起来,对一些人在制作视频时付出的努力感到惊讶,也对这些信息的善意感到惊讶。最后,尽管她非常努力,但还是无法掩饰感激的泪水(图3)。当她以前的学生出现时,岩本Mutsuo Iwamoto博士递上一大束鲜花,所有人都非常激动,不仅仅是Tsenkova教授。短暂的休息之后,会议举行了“科学前沿”会议,由来自奥地利的Christian Huck教授在线主持(图4)。会议很荣幸邀请到日本和全世界光谱学发展的领导者岩本Mutsuo Iwamoto博士和尾崎幸弘教授作为本次会议的主题演讲嘉宾。两位杰出的科学家都做了丰富的演讲,从他们长期的经验中汲取水研究中特别有趣和重要的方面。他们表示期望水相学未来的发展将会进一步发展,以涵盖不同的光谱范围,并为水的一些特殊性质提供解释,在基础科学和应用之间架起一座桥梁。来自庆应义塾大学的Masato Yasui教授在接下来的演讲中表示,希望水相组学将有助于在蛋白质功能领域(如水通道蛋白和淀粉样蛋白)获得诺贝尔奖的发现,因为该方向的发展可以消除给当今社会带来巨大负担的疾病。下一届会议以类似的方式继续进行,重点是水相术目前和未来的发展。第一位发言者哈克教授谈到了重大的进步
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引用次数: 0
A methodological approach to acquire high-quality spectra on milk protein concentrate using a Near Infrared (NIR) transflectance probe 利用近红外(NIR)透射探针获取牛奶浓缩蛋白高质量光谱的方法学方法
Pub Date : 2021-06-01 DOI: 10.1177/09603360211025852
Yuanyuan Pu, D. P. Marín, N. O'Shea, A. Garrido-Varo
This article introduces the project NIR4Dairy and presents the studies currently undertaken. Based on an industry partner’s interest, one of the research objectives is to quantify the lactose content of milk protein concentrate in a very low lactose concentration range (e.g. 0.07–0.3%), using a Near Infrared (NIR) transflectance probe connected to a Fourier Transform-Near Infrared (FT-NIR) instrument. An approach to acquire high-quality and repeatable spectra of milk protein concentrate is reported.
本文介绍了NIR4Dairy项目,并介绍了目前正在进行的研究。基于行业合作伙伴的兴趣,研究目标之一是在极低的乳糖浓度范围内(例如0.07-0.3%)定量牛奶蛋白浓缩物的乳糖含量,使用近红外(NIR)透射探针连接到傅里叶变换-近红外(FT-NIR)仪器。报道了一种获得高质量、可重复的牛奶浓缩蛋白光谱的方法。
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引用次数: 0
New perspectives of hyperspectral imaging for clinical research 高光谱成像在临床研究中的新视角
Pub Date : 2021-06-01 DOI: 10.1177/09603360211024971
J. Pallua, A. Brunner, B. Zelger, C. Huck, M. Schirmer, J. Laimer, D. Putzer, M. Thaler, B. Zelger
New developments in instrumentation and data analysis have further improved the perspectives of hyperspectral imaging in clinical use. Thus, hyperspectral imaging can be considered as “Next Generation Imaging” for future clinical research. As a contactless, non-invasive method with short process times of just a few seconds, it quantifies predefined substance classes. Results of hyperspectral imaging may support the detection of carcinomas and the classification of different tissue structures as well as the assessment of tissue blood flow. Taken together, this method combines the principle of spectroscopy with imaging using conventional visual cameras. Compared to other optical imaging methods, hyperspectral imaging also analyses deeper layers of tissue.
仪器和数据分析的新发展进一步提高了高光谱成像在临床应用中的前景。因此,高光谱成像可以被认为是未来临床研究的“下一代成像”。作为一种非接触式、非侵入性的方法,它的处理时间很短,只需几秒钟,可以量化预定义的物质类别。高光谱成像的结果可以支持肿瘤的检测和不同组织结构的分类以及组织血流量的评估。总之,这种方法结合了光谱学原理和使用传统视觉相机成像。与其他光学成像方法相比,高光谱成像还可以分析更深层次的组织。
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引用次数: 8
期刊
NIR News
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