NIRS is a modern analytical technique that makes use of the material information contained in the near infrared spectrum region and relies on chemometrics and computer technology to carry out qualitative and quantitative analysis of organic substances. It is one of the most important tools in PAT technology. NIRS has become one of the most rapidly developed new analytical techniques in the past decade due to its advantages of fast analysis speed, no pretreatment, no pollution, and simultaneous analysis of multiple components.
Drug quality and its uniformity is one of the important basic characteristics of drugs, and it is the core of drug efficacy and drug risk management. Many advanced pharmaceutical companies have adopted NIR spectroscopy for quality analysis and control of the whole process. However, the application of NIR spectroscopy in the pharmaceutical field is still in the research stage, and the common problems of many methodologies need to be further studied and understood. It is necessary to conduct theoretical discussion and experimental research on how to integrate the implementation of engineering, drug registration regulations, and the restrictions of GMP clauses. The consistency of drug efficacy and the improvement of drug re-registration standards all need the support of NIR technology. Therefore, in recent years, our research group has been devoted to the theoretical exploration and application research of the application of NIR spectroscopy in the pharmaceutical field.
Aquaphotomics related work
Hydration plays an important role in the stability of protein structure and function. The dynamic characteristics of hydration play a key role in biochemical processes, including protein folding, enzyme function, and molecular recognition. Protein purification is affected by hydration and dehydration. We used NIR spectroscopy to study the morphological changes of the hydration layer around protein molecules and detected the network structure of hydrogen bond water around protein molecules by changing the protein concentration, thus providing theoretical support for the stability of protein structure.
ろ過処理過程での、水構造変化の詳細な特徴を調べるため、特定の水による吸収バンド（波長範囲6～12nm）のパターンを分析した。これらのバンドはWAMACS（水マトリックス座標）と呼ばれる。先行研究（Tsenkova et al.）において、さまざまな水分子種をカバーする12の特徴的な水波長範囲が定義されており、水の第一倍音領域の特徴的なスペクトルパターンを表すのに役立っている[7]。WAMACSの変動は水のスペクトルパターン（WASP）を表し、アクアグラムによって視覚化することができる[26]。レーダーチャート（アクアグラム）は異なる水分子構造に関係した12のWAMACSにおける正規化吸光度をサンプルごとに表示する。
Affiliation: Mississippi State University, Department of Biochemistry, Molecular Biology, Entomology, and Plant Pathology, Mississippi State, MS, USA 39762
Research Topics : Animal physiology, Amphibian conservation, NIR and NMR spectroscopy applied to animal and plant pathogens and diseases.
Description: Our research group started working with spectroscopic applications in animal physiology when Dr. Vance joined a research team focusing on NIR analysis of nutrition in the Giant Panda. We expanded our studies to develop NIR spectroscopic methodologies for determining basic physiological parameters (e.g. gender, reproductive status, age, disease) with the end goal of mapping the demographic movements of giant panda in-situ. Additionally, we have applied NIR spectroscopy to numerous other mammalian species (horses, cattle, elephants, okapi, leopards) and extended our research into non-mammalian taxa (anura, caudates, fish).
Aquaphotomics work: We have used Aquaphotomics to profile the reproductive status of Snow leopards and Amur leopards using NIR spectra collected from urine. In addition, we evaluated the reproductive cycling and performance of mares exposed to the fusarium mycotoxin Zearalenone, which causes hyperestogenism, by the analysis of blood serum spectra. Currently, we are using NIR spectroscopy and Aquaphotomics to analyze biochemical profiles of the pathogens Bovine Herpesvirus type 1, Bovine Respiratory Syncytial Virus, Mannhemia haemolytica, Xanthomonas spp, and Rhizoctonia solani. Our ultimate goal is to understand the biochemical changes occurring during the course of disease, and validate spectra profiling early stages of infection. Deterministic spectra feed into the development of NIR spectroscopy as a rapid, portable, non-destructive, and accurate diagnostic tool capable of reducing the time required for pathogen and disease detection and identification, which is a determining factor in infection-related mortality rates and the control of further disease spread.
Affiliation: College of Chemistry, Nankai University, China
Research Topics: Chemometrics, Near–infrared spectroscopy, Analytical Chemistry
Contact email: xshao@nankai.edu.cn
Description
A series of chemometric methods were developed for analyzing complex systems, including chemical factor analysis (CFA), optimization methods, wavelet transform (WT), and immune algorithm (IA). Particular attention was paid to the studies of near infrared spectroscopy. Chemometric methods for near–infrared (NIR) spectral analysis, including the methods for spectral pre-processing, outlier detection, variable selection, and the methods for quantitative and discrimination analysis. Works for the micro-analysis by NIR spectroscopy were conducted as well based on the combination of chemometric and experimental strategies. The research interests of the laboratory also include the application of NIR spectroscopy in the monitoring of industrial productions and the quality control of drugs and natural products.
In recent works, research works are concentrated on temperature–dependent NIR spectroscopy. Quantitative models between NIR spectra and temperature was studied and applied to the quantitative determination of the compositions in mixtures and the analytes in aqueous solutions, as well as the structural analysis in the transformation of proteins and polymers. In these works, water was taken as a probe for sensing the quantity and the structure of the analytes. Therefore, chemometric methods for extracting the information from NIR spectrum of water was developed. In the future works, application of temperature–dependent NIR spectra in analyzing bio-systems will be concentrated on, e.g., disease diagnosis based on the spectra of bio-liquids.
Aquaphotomics Related Work
Similar with the studies of aquaphotomics, the spectrum of water was taken as the main source of the information. Water serves as a mirror to reflect the quantity, structure and the interactions in the analyzing systems. Therefore, methods for deeply mining the fine spectral features of water and their variation with temperature are needed. Up to now, water structures in different solutions were studied by temperature–dependent NIR spectroscopy, and the complexity of water structures was studied by molecular simulations. Chemometric methods for enhancing the resolution of the NIR spectrum and retrieving the spectral information for different water species were developed. Furthermore, quantitative determination and understanding of the structural changes of proteins and polymers by the change of the spectral features of water with temperature was conducted. Water was proven to be a good probe for indicating the quantity and the structure of the analytes in aqueous and bio-liquid systems.
Dr. Ahmad Fairuz Omar currently leading an optical spectroscopy research group in the School of Physics, Universiti Sains Malaysia (USM). He completed his master’s degree in 2009 with research on the development of an optical fiber sensor in the measurement of water turbidity. He then completed his Ph.D. in 2012 with a research topic on the application of visible and near-infrared spectroscopy in measuring intrinsic qualities of B10 Averrhoa carambola. For the last 10 years, he has been working to fully utilize the application of optical spectroscopy, especially for environmental monitoring, food quality analysis, and medical diagnosis. He is actively reaching out for collaboration with various research faculties in Malaysia and neighboring countries, in enhancing the establishment of spectroscopy network and contribution within this region. In addition, Dr. Omar regularly organized outreach programs to high school and general public in promoting awareness on issues related to sustainability and quality of life, and the potential role that optical spectroscopy carries in handling quality issues from instrumentation and measurement point of view.
Aquaphotomics work
Dr. Omar has previously published several articles on the application of near-infrared spectroscopy in the measurement of aqueous sugars and acids concentration and also in food quality analysis. His current research focus is on implementing near-infrared spectroscopy and aquaphotomics in cancer diagnosis and in skin quality measurement, especially those related to moisture measurement of stratum corneum layer on human skin. This research is in collaboration with the Malaysian Institute of Pharmaceuticals and Nutraceuticals (IPharm) and Advanced Medical and Dental Institute (AMDI), USM.
「Molecules」誌の「Special Issue: Advances in Near Infrared Spectroscopy and Related Computational Methods」において、アクアフォトミクスに関する新しいレビュー論文が掲載されたことを、大変うれしくお知らせいたします。
“Aquaphotomics—From Innovative Knowledge to Integrative Platform in Science and Technology” by Jelena Muncan and Roumiana Tsenkova (Published: 28 July 2019)
Aquaphotomics is a young scientific discipline based on innovative knowledge of water molecular network, which as an intrinsic part of every aqueous system is being shaped by all of its components and the properties of the environment. With a high capacity for hydrogen bonding, water molecules are extremely sensitive to any changes the system undergoes. In highly aqueous systems—especially biological—water is the most abundant molecule. Minute changes in system elements or surroundings affect multitude of water molecules, causing rearrangements of water molecular network. Using light of various frequencies as a probe, the specifics of water structure can be extracted from the water spectrum, indirectly providing information about all the internal and external elements influencing the system. The water spectral pattern hence becomes an integrative descriptor of the system state. Aquaphotomics and the new knowledge of water originated from the field of near infrared spectroscopy. This technique resulted in significant findings about water structure-function relationships in various systems contributing to a better understanding of basic life phenomena. From this foundation, aquaphotomics started integration with other disciplines into systematized science from which a variety of applications ensued. This review will present the basics of this emerging science and its technological potential.
Affiliation: Leibniz Institute for Agricultural Engineering and Bioeconomy (ATB), Germany
Research Topics: fruit quality; irrigation; oxygen shortage; spatially resolved spectroscopy, frequency based spectroscopy
Description
The group Prec_Hort works on research questions related to precise production measures in fruit growing. The group is active in the development of optical sensors and turning the signals into plant information. The plant information obtained is used in the agronomic processes. The Prec_Hort work group is located in the Leibniz Institute for Agricultural Engineering and Biotechnology (ATB), Potsdam, Germany. Here we have an optical laboratory and an experimental station providing some two thousand apple trees with two cultivars in random design and sweet cherry trees capturing >70 varieties to run experiments. We are a group of five researchers in various steps of our careers supported by excellent engineers.
Aquaphotomics work
Our research questions target the following three steps to integrate sensors in the precise fruit production:
Characterisation of physical properties of fresh fruit
The in-situ assessment of fruit by means of spectral-optical (multi- and hyper-spectral methods in the visible and near infrared wavelength range, time-resolved laser-induced fluorescence spectroscopy, spatially resolved spectroscopy [backscattering imaging]) and whole trees by means of light detection and ranging laser scanners.
Applications of Precision Horticulture such as zone-specific harvest management and more precise irrigation management considering soil zones, plant growth (leaf area) and fruit developmental stage
Any exchange within Aquaphotomics on the optical sensing and its application would be very interesting to us.
