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NIR spectroscopy – What a wonderful world! 近红外光谱-多么美妙的世界!
Pub Date : 2022-02-01 DOI: 10.1177/09603360211067093
Y. Ozaki
Abstract This review article for the Karl Norris Award Special Issue consists of four parts. First, the unique history of NIR spectroscopy is described briefly. Then, I discuss the main topic, “what a wonderful world – uniqueness and versatility of NIR spectroscopy.” Next, I introduce our NIR studies for the last 35 years – When did serendipity work in our minds? – a long way of NIR research in the Ozaki group. The investigations on spectral analysis, applications of NIR spectroscopy to physical chemistry, those to life science and NIR imaging studies are reported. Finally, the perspective of NIR spectroscopy is discussed briefly. Through this review, I emphasize on the importance of serendipity in the research.
摘要:本文为卡尔·诺里斯奖特刊撰写的综述文章由四个部分组成。首先,简要介绍了近红外光谱的独特历史。然后,我讨论了主要的主题,“多么美好的世界-近红外光谱的独特性和多功能性。”接下来,我将介绍我们过去35年的近红外研究——什么时候意外发现在我们的头脑中起作用?-尾崎小组的近红外研究还有很长的路要走。综述了光谱分析、近红外光谱在物理化学、生命科学和近红外成像研究中的应用。最后,对近红外光谱的发展前景进行了简要的讨论。通过这篇综述,我强调了意外发现在研究中的重要性。
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引用次数: 1
SAS – Society for Applied Spectroscopy Fellow Award for Christian Huck SAS -应用光谱学学会,克里斯汀·哈克研究员奖
Pub Date : 2021-12-01 DOI: 10.1177/09603360211067097
C. Huck
This award is established to recognize individual members for their outstanding achievements in and contributions to the science, the profession, and the Society for Applied Spectroscopy. The award consists of a plaque and recognition at the SAS annual meeting. Nomination for the award of Fellow must be made by current SAS Fellows, the Executive Committee, the Governing Board, or the Fellows Committee. The Fellows committee reviews all nominations and forwards the award slate to the SAS Executive Committee for final approval. Fellows must continue to be members in good standing of the Society in order to maintain Fellow status. On 28 September, Fellow Award was given to Christian Huck (Figure 1) for outstanding contributions in the field of analytical chemistry, focusing on novel vibrational spectroscopic technologies with emphasis put on near-infrared spectroscopy (NIRS) (1) during Scix 2021 in Providence, USA, on 27 September. These contributions comprise miniaturization in spectroscopy (2), quantum chemistry for spectra simulation and band assignment (3), medicinal plant (4) and food quality (5), pharmaceutical (6) and material science (7), medicinal (8) and biotechnological (9) spectroscopy.
该奖项的设立是为了表彰在科学、专业和应用光谱学学会中取得杰出成就和做出杰出贡献的个人成员。该奖项包括一个牌匾和在SAS年会上的表彰。奖友提名必须由现任SAS奖友、执行委员会、理事会或奖友委员会提出。研究员委员会审查所有提名,并将奖项名单转发给SAS执行委员会进行最终批准。研究员必须继续保持良好的社会地位的会员,以保持院士的地位。9月28日,在美国普罗维登斯举行的Scix 2021期间,Christian Huck(图1)获得了Fellow Award,以表彰他在分析化学领域的杰出贡献,重点是新型振动光谱技术,重点是近红外光谱(NIRS)(1)。这些贡献包括光谱学的小型化(2),用于光谱模拟和波段分配的量子化学(3),药用植物(4)和食品质量(5),制药(6)和材料科学(7),药用(8)和生物技术(9)光谱学。
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引用次数: 0
First SensorFINT workshop held in Porto 首届传感器fint研讨会在波尔图举行
Pub Date : 2021-12-01 DOI: 10.1177/09603360211065287
António Silva Ferreira, T. Fearn, Maria Lopes, Lola Pérez-Marín
The first SensorFINT International Workshop of the COST Action 19145 “European Network for assuring food integrity using non-destructive spectral sensors” was hosted by the Faculty of Biotechnology of Universidade Cat olica Portuguesa, in Porto, on 30 September and 1 October 2021 (https://www. porto.ucp.pt/pt/sensorFINT2021). The workshop, which took place in a hybrid format, welcomed a total of 127 participants from 38 nations, with 57% attending in person and 43% online (Figure 1). See more details in our photo gallery (https://www.sensor fint.eu/2021/10/05/1st-sensorfint-international-worksh op-porto-photo-gallery/). The event, entitled “Smart Spectral Sensors for Agri-Food Quality and Process Control,” aimed to stimulate the interaction between a range of stakeholders with particular attention paid to highlighting the opportunities for including NIR sensors as a key part of the on-going digital transformation in food industries. In that regard, the event included several showcases from industry both from equipment manufacturers including Perkin Elmer and Bruker, industrial service providers such as AUNIR, and industrial endusers such as Barilla (Figure 2). From the local agrofood industrial ecosystem, and very importantly, the active presence of Portugal Foods, a federation of the majority of food companies in Portugal, deserves to be highlighted. The event counted also with Hamamatsu, EndressþHauser, and Siroco (mechatronics) as sponsors and active participants. The scientific programme included 16 oral and 36 poster presentations, which were articulated around three main topics. The first, “Smart Sensors in AgroFood,” covering the state of the art and the new domains of application, demonstrated the big advances that have been observed with the application of NIRS in the agri-food production process aiming to assure food integrity. The second topic covered the “Current Challenges in Process Control (PAT) for Food Analysis,” with the requirements for accuracy and sensitivity as well as calibration transferability between different devices being popular subjects. The Figure 2. Session dedicated to companies. Figure 1. Group photo in the First SensorFINT Workshop in Porto.
成本行动19145“使用无损光谱传感器确保食品完整性的欧洲网络”的第一届SensorFINT国际研讨会于2021年9月30日和10月1日在波尔图由葡萄牙政治大学生物技术学院主办(https://www)。porto.ucp.pt / pt / sensorFINT2021)。本次研讨会以混合形式举行,共有来自38个国家的127名参与者参加,其中57%的人亲自参加,43%的人在线参加(图1)。更多详细信息请参见我们的图库(https://www.sensor fint)。欧盟/ 2021/10/05/1st-sensorfint-international-worksh op-porto-photo-gallery /)。该活动名为“用于农业食品质量和过程控制的智能光谱传感器”,旨在促进一系列利益相关者之间的互动,特别关注将近红外传感器作为食品行业正在进行的数字化转型的关键部分的机会。在这方面,该活动包括来自设备制造商(包括Perkin Elmer和Bruker)、工业服务提供商(如AUNIR)和工业终端用户(如Barilla)的几家行业展示(图2)。从当地的农业食品工业生态系统来看,非常重要的是,葡萄牙食品公司(葡萄牙大多数食品公司的联合会)的积极存在值得强调。此外,滨松、EndressþHauser、Siroco(机电)等企业也成为了赞助企业和积极参与者。科学方案包括16个口头报告和36个海报报告,围绕三个主要主题进行阐述。第一,“农业食品中的智能传感器”,涵盖了最先进的技术和新的应用领域,展示了近红外光谱在农业食品生产过程中的应用所取得的巨大进步,旨在确保食品的完整性。第二个主题涵盖了“食品分析过程控制(PAT)的当前挑战”,对准确性和灵敏度的要求以及不同设备之间的校准可转移性是受欢迎的主题。图2。会议专门针对公司。图1所示。在波尔图第一届传感器fint研讨会上的合影。
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引用次数: 0
Minutes of the General Assembly (GA) of the International Council for Near Infrared Spectroscopy held during the 20th International Conference on Near Infrared Spectroscopy, Organized on Zoom by China Team on Tuesday 19 October 2021 (online) 国际近红外光谱理事会大会纪要(中国团队于2021年10月19日星期二在Zoom上组织的第20届国际近红外光谱会议)(在线)
Pub Date : 2021-12-01 DOI: 10.1177/09603360211066910
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引用次数: 0
Diary 日记
Pub Date : 2021-12-01 DOI: 10.1177/09603360211067106
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引用次数: 0
2022 International diffuse reflectance conference 2022国际漫反射大会
Pub Date : 2021-12-01 DOI: 10.1177/09603360211064611
Andrés D. Román-Ospino
The 2022 International Diffuse Reflectance Conference will bring together outstanding scientists to discuss their work from the fundamentals of vibrational spectroscopy to the implementation of analytical methods across various industries. The “Chambersburg Conference” will hold sessions from July 30th and to Aug 5th, 2022. It is an excellent opportunity to meet collaborators and the main contributors in areas such as chemometrics, sampling, hyperspectral imaging, and process analytical technology. Recent advances in instrumentation, analytical tools, and methods to enable fast and robust measurements for environmental, agriculture, chemical, petrochemical, and pharmaceutical applications will be discussed along with current and upcoming trends. As in previous editions, the conference will kick off with short courses in vibrational spectroscopy, chemometrics, and data pretreatments for general and intermediate levels. The morning and evening sessions will be complemented with staple activities such as “Predicting your own time” where the time spent walking or running across a nearby trail based on a previous calibration run will be performed and the “chemometrics shootout” where a challenging data set is provided a few weeks before the conference for participants to use their skills and develop the best models. Finally, the 2020 and 2022 Birth Awards will be presented during the closing ceremony. The conference will be in honor to one of its founders, Karl Norris, and a Memorial Session will be organized by his lifelong friend and colleague Phil Williams.
2022年国际漫反射会议将汇集杰出的科学家,讨论他们的工作,从振动光谱学的基础到各个行业分析方法的实施。“钱伯斯堡会议”将于2022年7月30日至8月5日举行。这是一个很好的机会,以满足合作者和主要贡献者的领域,如化学计量学,采样,高光谱成像和过程分析技术。将讨论仪器、分析工具和方法的最新进展,以实现环境、农业、化学、石化和制药应用的快速可靠测量,以及当前和未来的趋势。与前几届会议一样,会议将以振动光谱学、化学计量学和普通和中级水平的数据预处理等短期课程开始。上午和晚上的会议将辅以一些主要活动,如“预测自己的时间”,即根据之前的校准运行执行在附近的小径上行走或跑步的时间,以及“化学计量学射击”,即在会议前几周提供具有挑战性的数据集,供参与者使用他们的技能并开发最佳模型。最后,2020年和2022年出生奖将在闭幕式上颁发。会议将纪念其创始人之一卡尔·诺里斯,纪念会议将由他一生的朋友和同事菲尔·威廉姆斯组织。
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引用次数: 0
Interpretable machine learning with an eye for the physics: Hyperspectral Vis/NIR “video” of drying wood analyzed by hybrid subspace modeling 着眼于物理的可解释机器学习:通过混合子空间建模分析干燥木材的高光谱Vis/NIR“视频”
Pub Date : 2021-11-25 DOI: 10.1177/09603360211062706
H. Martens
Chemometric multivariate analysis based on low-dimensional linear and bilinear data modelling is presented as a fast and interpretable alternative to more fancy “AI” for practical use of Big Data streams from hyperspectral “video” cameras. The purpose of the present illustration is to find, quantify and understand the various known and unknown factors affecting the process of drying moist wood. It involves an “interpretable machine learning” that analyses more than 350 million absorbance spectra, requiring 418 GB of data storage, without the use of black box operations. The 159-channel high-resolution hyperspectral wood “video” in the 500–1005 nm range was reduced to five known and four unknown variation components of physical and chemical nature, each with its spectral, spatial and temporal parameters quantified. Together, this 9-dimensional linear model explained more than 99.98% of the total input variance.
基于低维线性和双线性数据建模的化学计量多元分析被认为是一种快速和可解释的替代方案,可以替代更复杂的“人工智能”,用于高光谱“视频”摄像机的大数据流的实际使用。本插图的目的是发现、量化和理解影响潮湿木材干燥过程的各种已知和未知因素。它涉及一种“可解释的机器学习”,可以分析超过3.5亿个吸光度光谱,需要418 GB的数据存储,而无需使用黑匣子操作。将500 - 1005nm范围内的159通道高光谱木材“视频”简化为5个已知和4个未知的物理和化学性质变化分量,并对其光谱、空间和时间参数进行量化。总之,这个9维线性模型解释了超过99.98%的总输入方差。
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引用次数: 2
A Simple guide to complex world of overtone and combination bands: Theoretical simulation and interpretation of NIR spectra – summary of the workshop at NIR-2021 Beijing Conference 泛音和组合波段的复杂世界的简单指南:近红外光谱的理论模拟和解释- NIR-2021北京会议研讨会总结
Pub Date : 2021-11-25 DOI: 10.1177/09603360211060966
K. Beć
Between 18 and 21 October 2021, the 20th International Conference on NIR spectroscopy in Beijing took place. Despite this time being held as a virtual event, it was a highly successful symposium met with high interest from the wide audience – as evidenced by many excellent presentations, around which numerous vivid discussions developed. During the conference, four workshops were offered, focused at discussing few areas essential for NIR spectroscopy and its applications. Excellent workshops were provided by Professors Heinz Siesler, Hui Yan, Dolores Pérez-Marín and Tom Fearn, in which invaluable knowledge was shared with the participants of the conference. Among these renowned experts, I had the honour to offer my contribution with the workshop aimed at the physicochemical foundations of NIR spectroscopy, an area that seldom is exhaustively presented in the textbooks. The workshop aimed at shedding light on the complex world of overtone and combination bands and was met with a considerable interest from the participants. As many questions have been asked both during the dedicated Q&A session, as well as through other channels and private correspondence, I would like to provide a short recapitulation of the workshop in the form of this brief article. Some of the most essential ‘take home messages’, such as the origin of the intensity variation of the overtone bands and the famous ‘selection rule’ of the harmonic oscillator, among others will be briefly outlined here.
2021年10月18日至21日,第20届近红外光谱国际会议在北京举行。尽管这次是以虚拟形式举行的,但这是一次非常成功的研讨会,引起了广大观众的高度兴趣——许多精彩的演讲证明了这一点,围绕这些演讲展开了许多生动的讨论。会议期间举办了四个研讨会,重点讨论了近红外光谱及其应用的几个关键领域。Heinz Siesler、Hui Yan、Dolores Pérez-Marín和Tom Fearn教授提供了精彩的研讨会,与与会者分享了宝贵的知识。在这些著名的专家中,我有幸为近红外光谱的物理化学基础研讨会做出了贡献,这是一个很少在教科书中详尽介绍的领域。研讨会旨在揭示泛音和组合波段的复杂世界,与会者对此非常感兴趣。由于在专门的问答环节以及通过其他渠道和私人信函提出了许多问题,我想以这篇简短的文章的形式对研讨会进行简短的概述。一些最重要的“带回家的信息”,如泛音频带的强度变化的起源和著名的“选择规则”的谐振子,除其他外,将简要概述在这里。
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引用次数: 1
Smart analytical methods and applied chemometrics group – Department of Science and High Technology, University of Insubria in Como 智能分析方法和应用化学计量学组-科摩市Insubria大学科学与高技术系
Pub Date : 2021-11-25 DOI: 10.1177/09603360211059276
B. Giussani
Research in applied chemometrics in Como began at the end of the 90s, thanks to prof. Andrea Pozzi, associate professor of analytical chemistry in the Faculty of Sciences (currently Department of Science and High Technology) in Como. Working with cultural heritage and environment, he understood the importance of multivariate analysis techniques both in the optimization of analytical methods and in the analysis of complex data. Prof. Pozzi owes his training to prof. Roberto Todeschini, head of the Milano Chemometrics and QSAR Research Group, and since then he transmitted his passion for chemometrics to his students and among them to Barbara Giussani, a young student (this was me at that time!) interested in analytical chemistry. In 2000 I decided to improve my knowledge in chemometrics with an ERASMUS period at the Universitat Rovira i Virgili (Tarragona), under the supervision of prof. Ricard Boqu e, and since that time applied chemometrics has become my main research topic. Interestingly, the first data set that prof. Boqu e gave me and on which he gave me the very first bases of Principal Component Analysis, concerned forages analysed by NIR spectroscopy. Giulia Gorla, PhD student
科莫的应用化学计量学研究始于上世纪90年代末,这要归功于科莫科学系(现科学与高科技系)分析化学副教授Andrea Pozzi教授。他从事文化遗产和环境方面的工作,了解多元分析技术在优化分析方法和分析复杂数据方面的重要性。Pozzi教授的导师是米兰化学计量学和QSAR研究小组的负责人Roberto Todeschini教授,从那时起,他就把对化学计量学的热情传递给了他的学生,其中包括对分析化学感兴趣的年轻学生Barbara Giussani(当时就是我!)。2000年,我决定在罗维拉大学(Tarragona)参加ERASMUS项目,在richard Boqu教授的指导下提高我在化学计量学方面的知识,从那时起,应用化学计量学就成为我的主要研究课题。有趣的是,Boqu教授给我的第一个数据集,以及他给我的主成分分析的第一个基础,与近红外光谱分析的饲料有关。朱莉娅·戈尔拉,博士生
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引用次数: 0
Chemometrics, NIRS-XRF and wet chemistry laboratory, and research Group – Department of Animal Medicine, Production and Health, University of Padova 化学计量学,NIRS-XRF和湿化学实验室,以及研究小组-帕多瓦大学动物医学,生产和卫生学系
Pub Date : 2021-11-16 DOI: 10.1177/09603360211059287
Lorenzo Serva, M. Mirisola, A. D. Zotte
Italian researchers involved in near infrared (NIR) spectroscopy present themselves to the international community. Following the example of these colleagues, we introduce the activity of the NIRSXRF-wet chemistry laboratory and the active research groups. The NIRS section of the laboratory was founded in 1994, from the intuition of Igino Andrighetto and Paolo Berzaghi, with the purchase of a NIRSystem 5000 monochromator instrument (FOSS, Hilleroed, DK). The laboratory immediately assumes relevance in applicative research in the agriculture field and attracts the interest of private companies and farmers who start stipulating contracts for analyses, even due to the intuition of calibrating the instrument for the rapid analysis of wet samples, such as fodder, food, rations for cows, etc. Paolo Berzaghi distinguishes himself in the international NIR community due to his close contact with John Shenk. In 1992, Antonella Dalle Zotte also began to approach NIR technology thanks to the collaboration with Giorgio Masoero, one of the Italian pioneers of NIR technology, focusing the first studies on the quality estimation of muscle foods with NIR instruments. Massimo Mirisola and Lorenzo Serva join the laboratory in subsequent years, and new instruments are purchased: a second NIRSystem 5000 (spinning cup module) and a CORONA 45 (CARL ZEISS AG, Jena, DE). In the early 2000s, the field of interest expands to human food quality and authenticity. Between 2004 and 2010, the research group turns its attention to portable instruments, and research is carried out for their application on agricultural machinery, such as combine harvesters, mixer wagons and grape harvesting machines, working in close collaboration with the industry. The new commitments require the hiring of two young graduates, Francesco Benozzo and Jacopo Ferlito. Subsequently, two startups are founded, Grainit Srl (Padova, IT) and ITPhotonics (Fara Vicentino, IT), and some patents are filed on the implementation of NIR instrument or its application on operating machines. In 2011, the research laboratory is included in the Department of Animal Medicine, Production and Health (MAPS) and provides wet chemistry, NIRS and X-Ray Fluorescence (XRF) analyses, also offering a commercial service to interested stakeholders (in particular to agriculture and livestock sectors). The laboratory purchases a Spectrastar 2500 (Unity Scientific, Milford, MA, USA) and a Nicolet Avatar 360 FT-IR (Thermo Fisher Scientific Inc, Waltham, MA, USA), and as such equipped, it also responds to the growing demand for analytical service for products and byproducts destined for biogas production plants. In recent years, following the development of portable instruments, the laboratory provides a calibration rental service. In 2015 Antonella Dalle Zotte takes over the scientific direction of the laboratory. Sandro Tenti becomes part of the laboratory staff, and the laboratory is equipped with chromatographic analysis instrument
意大利近红外(NIR)光谱研究人员向国际社会展示了自己。以这些同事为例,我们介绍了nirsxrf湿化学实验室的活动和活跃的研究小组。该实验室的近红外光谱部分成立于1994年,根据Igino Andrighetto和Paolo Berzaghi的直觉,购买了一台NIRSystem 5000单色仪(FOSS, Hilleroed, DK)。该实验室立即在农业领域的应用研究中具有相关性,并吸引了私营公司和农民的兴趣,他们开始规定分析合同,甚至由于校准仪器用于快速分析湿样品(如饲料,食品,奶牛口粮等)的直觉。保罗·贝尔扎吉因与约翰·申克的密切接触而在国际近红外领域脱颖而出。1992年,Antonella Dalle Zotte也开始接触近红外技术,这得益于与意大利近红外技术先驱之一Giorgio Masoero的合作,首次将研究重点集中在用近红外仪器对肌肉食品的质量评估上。Massimo Mirisola和Lorenzo Serva在随后的几年中加入了实验室,并购买了新的仪器:第二个NIRSystem 5000(旋转杯模块)和CORONA 45(卡尔蔡司股份公司,耶拿,DE)。在21世纪初,兴趣领域扩展到人类食品质量和真实性。2004年至2010年间,研究小组将注意力转向便携式仪器,并与行业密切合作,研究其在农业机械上的应用,如联合收割机、搅拌车和葡萄收割机。新的承诺需要聘请两位年轻的毕业生,弗朗西斯科·贝诺佐和雅各布·费利托。随后,成立了Grainit Srl (Padova, IT)和ITPhotonics (Fara Vicentino, IT)两家初创公司,并就近红外仪器的实施或在操作机器上的应用申请了一些专利。2011年,该研究实验室被纳入动物医学、生产和卫生司(MAPS),提供湿化学、近红外光谱和x射线荧光(XRF)分析,也向感兴趣的利益相关者(特别是农业和畜牧业)提供商业服务。该实验室购买了一台Spectrastar 2500 (united Scientific, Milford, MA, USA)和一台Nicolet Avatar 360 FT-IR (Thermo Fisher Scientific Inc, Waltham, MA, USA),作为这样的设备,它也响应了对用于沼气生产工厂的产品和副产品的分析服务日益增长的需求。近年来,随着便携式仪器的发展,实验室提供了校准租赁服务。2015年,Antonella Dalle Zotte接管了实验室的科学方向。Sandro Tenti成为实验室的一员,实验室配备了色谱分析仪器和工具,用于评估肉类和蛋类产品的质量和保质期。与国家(SIS-NIR)和国际社会合作,研究人员聘请了“NIR on the Go 2004”会议(2004年)和“NIR ITALIA 2012第五届意大利近红外光谱研讨会”(2010年)在Agripolis校区举行。
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引用次数: 1
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