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Characterization of carfentanil and thiofentanil using surface-enhanced Raman spectroscopy and density functional theory 利用表面增强拉曼光谱和密度泛函理论表征卡芬太尼和硫芬太尼
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-10 DOI: 10.1002/jrs.6643
Rasmus Öberg, Lars Landström, Eduardo Gracia-Espino, Andreas Larsson, Magnus Andersson, Per Ola Andersson

Fentanyls are synthetic opioids up to 10,000 times more potent than morphine. Although initially developed for medical applications, fentanyl and its analogues have recently grown synonymous with the ongoing opioid epidemic. To combat the continued spread of these substances, there is a need for rapid and sensitive techniques for chemical detection. Surface-enhanced Raman spectroscopy (SERS) has the potential for trace detection of harmful chemical substances. However, vibrational spectra obtained by SERS often differ between SERS substrates, as well as compared with spectra from normal Raman (NR) spectroscopy. Herein, SERS and NR responses from two fentanyl analogues, carfentanil (CF) and thiofentanil (TF), were measured and analysed with support from density functional theory (DFT) modelling. Using commercially available silver nanopillar SERS substrates, the SERS signatures of samples diluted in acetonitrile between 0.01 and 1000 µg/mL were studied. Relative SERS peak intensities measured in the range of 220–1800 cm−1 vary with concentration, while SERS and NR spectra largely agree for CF at higher concentrations (100 µg/mL). For TF, three distinct NR peaks at 262, 366 and 667 cm−1 are absent or strongly suppressed in the SERS spectrum, attributed to the lone-pair electrons of the thiophene's sulphur atom binding to the Ag surface. The concentration dependence of the Raman peak at 1000 cm−1, assigned to trigonal bending of the phenyl ring, approximately follows a Langmuir adsorption isotherm. This work elucidates similarities and differences between SERS and NR in fentanyl detection and discusses the chemical rationale behind these differences.

芬太尼是一种合成类阿片,其药效比吗啡高出 10,000 倍。虽然芬太尼及其类似物最初是为医疗应用而开发的,但最近已成为阿片类药物流行的代名词。为遏制这些物质的持续蔓延,需要快速灵敏的化学检测技术。表面增强拉曼光谱(SERS)具有痕量检测有害化学物质的潜力。然而,通过 SERS 获得的振动光谱往往因 SERS 基底的不同而不同,与普通拉曼(NR)光谱相比也有差异。本文在密度泛函理论(DFT)建模的支持下,测量和分析了两种芬太尼类似物--卡芬太尼(CF)和硫芬太尼(TF)的 SERS 和 NR 响应。使用市售的纳米银柱 SERS 基底,研究了在乙腈中稀释到 0.01 至 1000 µg/mL 的样品的 SERS 信号。在 220-1800 cm-1 范围内测得的相对 SERS 峰强度随浓度的变化而变化,而对于较高浓度(≥$$ ge $$100 µg/mL)的 CF,SERS 和 NR 光谱基本一致。对于 TF,在 262、366 和 667 cm-1 处的三个明显的 NR 峰在 SERS 光谱中不存在或被强烈抑制,这归因于噻吩的硫原子与 Ag 表面结合的单对电子。在 ∼$$ sim $$$1000 cm-1 处的拉曼峰的浓度依赖性(归因于苯基环的三方弯曲)近似于朗缪尔吸附等温线。这项研究阐明了 SERS 和 NR 在检测芬太尼方面的异同,并讨论了这些差异背后的化学原理。
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引用次数: 0
High-pressure behavior and stability of synthetic buetschliite K2Ca(CO3)2 up to 19 GPa and 300°C 合成布氏体 K2Ca(CO3)2 在 19 GPa 和 300°C 下的高压行为和稳定性
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-10 DOI: 10.1002/jrs.6654
Anna Yu Likhacheva, Sofija Miloš, Alexandr V. Romanenko, Sergey V. Goryainov, Anna I. Semerikova, Sergey V. Rashchenko, Ronald Miletich, Anton Shatsky

The occurrence of buetschliite, K2Ca(CO3)2, as inclusions in mantle minerals, is considered as one of the keys to understanding phase relationships of dense carbonates and outlines the potential role of potassium carbonates in the Earth's deep carbon cycle. Within this scope, the high-pressure behavior of synthetic buetschliite is characterized by in situ Raman spectroscopy up to 19 GPa and 300°C. Up to 6 GPa, the compression is regular, then the splitting of some of the lattice and internal modes defines the transition to a low-symmetry phase, in analogy to that observed previously in K2Mg(CO3)2. The temperature rise to 300°C shifts the transition pressure from ~6 to ~8 GPa, but on the whole, it does not change the high-pressure behavior of K2Ca(CO3)2. The observed pressure-induced spectral changes are fully reversible at room and elevated temperature. The findings show the expansion of buetschliite baric stability with temperature, which confirms its importance as a constituent of carbonate inclusions in deep minerals.

作为地幔矿物中的包裹体出现的布氏石(K2Ca(CO3)2)被认为是了解致密碳酸盐相关系的关键之一,并勾勒出钾碳酸盐在地球深层碳循环中的潜在作用。在此范围内,通过原位拉曼光谱对合成布氏碳酸盐在 19 GPa 和 300°C 下的高压行为进行了表征。在 6 GPa 以下,压缩是有规律的,然后一些晶格和内部模式的分裂决定了向低对称相的过渡,这与之前在 K2Mg(CO3)2 中观察到的情况类似。温度升高到 300°C 时,过渡压力从 ~6 GPa 上升到 ~8 GPa,但总体上并没有改变 K2Ca(CO3)2 的高压行为。观察到的压力引起的光谱变化在室温和高温下是完全可逆的。研究结果表明,随着温度的升高,布氏钠盐的巴氏稳定性也在增强,这证实了布氏钠盐作为深部矿物中碳酸盐包裹体成分的重要性。
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引用次数: 0
A combined approach to the vibrational characterization of medieval paints on parchment: Handheld Raman spectroscopy and micro-SORS 对羊皮纸上的中世纪颜料进行振动表征的综合方法:手持式拉曼光谱和微型 SORS
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-09 DOI: 10.1002/jrs.6632
Márcia Vieira, Maria J. Melo, Claudia Conti, Federica Pozzi

A careful analytical study of the paint materials used in medieval illuminated manuscripts and their respective formulations is critical to their preservation. Due to their high value and fragile nature, access to these objects is often limited. Therefore, the development of ad-hoc methodologies allowing researchers to collect data in the least invasive way possible is an essential task in conservation science. This article shows the potential of a combined approach that complements handheld Raman spectroscopy with micro-SORS for the characterization of medieval paints. This methodology was tested on a reference collection of mock-up samples prepared as pure, mixture, and layered paints on parchment, based on historical information regarding paint formulations from Iberian scriptoria. Conventional Raman analysis, carried out by means of two handheld spectrometers, was found particularly effective for materials identification in pure paints and multi-component formulations of increasing complexity. Complementing this data, micro-SORS proved decisive in differentiating between mixture and layered paints in most mock-ups examined, yielding detailed information about the stratigraphy of reference samples produced through the overlaying of different paints. This combined methodology may be helpful to researchers who would like to approach the vibrational characterization of paints applied onto fragile artifacts and supports in a totally non-invasive manner.

对中世纪彩饰手稿中使用的颜料及其各自的配方进行仔细的分析研究,对于保存这些手稿至关重要。由于其价值高且易碎,接触这些物品的机会往往有限。因此,开发允许研究人员以尽可能少的侵入性方式收集数据的临时方法是保护科学的一项重要任务。本文展示了手持式拉曼光谱与微型 SORS 相结合的方法在表征中世纪颜料方面的潜力。根据伊比利亚经卷中有关颜料配方的历史信息,该方法在羊皮纸上的纯颜料、混合颜料和分层颜料模拟样本参考集合上进行了测试。通过两台手持式光谱仪进行的传统拉曼分析发现,该方法对于纯涂料和复杂程度不断增加的多组分配方的材料鉴定特别有效。作为对这些数据的补充,显微 SORS 被证明在区分大多数模型油漆的混合物和层状油漆方面起着决定性的作用,它提供了通过不同油漆的叠加而产生的参考样本的地层的详细信息。这种综合方法可能有助于研究人员以完全非侵入性的方式对涂抹在易碎文物和支撑物上的涂料进行振动表征。
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引用次数: 0
Mass-correlated rotational Raman spectra and the structure of furan 质量相关旋转拉曼光谱和呋喃的结构
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-09 DOI: 10.1002/jrs.6629
Begüm Rukiye Özer, Jong Chan Lee, In Heo, Thomas Schultz

We present mass-correlated rotational alignment spectroscopy and the first high-resolution rotational Raman spectra for furan. Spectra were measured with a spectral range up to 0.5 THz and a resolution down to 1.6 MHz. Spectra for 13C and 18O isotopologues were observed in their corresponding mass channels at natural abundance. Based on our data and literature constants, we performed a purely experimental structure analysis for the effective and equilibrium structures of furan. The results highlight the utility of CRASY to obtain rare isotopologue spectra without isotopically enriched samples.

我们展示了呋喃的质量相关旋转排列光谱和首个高分辨率旋转拉曼光谱。光谱的测量范围高达 0.5 THz,分辨率低至 1.6 MHz。13C 和 18O 同素异形体的光谱是在自然丰度的相应质量通道中观测到的。根据我们的数据和文献常数,我们对呋喃的有效结构和平衡结构进行了纯实验结构分析。结果凸显了 CRASY 在没有同位素富集样品的情况下获得稀有同位素光谱的实用性。
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引用次数: 0
Peak-aware adaptive denoising for Raman spectroscopy based on machine learning approach 基于机器学习方法的拉曼光谱峰值感知自适应去噪技术
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-08 DOI: 10.1002/jrs.6648
Juhyung Lee, Woonghee Lee

Raman spectroscopy can be effectively used for detection and analysis of chemical agents that are serious threats in modern warfare, but the detection and analysis performance is prone to deterioration due to noise. The existing denoising technique has limitations that there is no criterion for selecting the window length and that the filtering distorts the peaks, key features for Raman spectral data analysis. To overcome such limitations, in this paper, we propose the peak-aware adaptive denoising for Raman spectroscopy based on machine learning approach. The proposed technique utilizes the information of detected peaks to eliminate noise effectively using different window values optimal for each region in the Raman spectrum while preserving the shape of peaks. We conducted the various analyses and experiments, and the proposed technique showed a 28% lower Euclidean distance and a 48% lower Fréchet inception distance compared to the existing technique, meaning the proposed technique outperformed the existing one.

拉曼光谱可有效用于探测和分析现代战争中严重威胁人类的化学制剂,但其探测和分析性能易受噪声影响而下降。现有的去噪技术存在局限性,即没有选择窗口长度的标准,而且滤波会扭曲拉曼光谱数据分析的关键特征--峰值。为了克服这些局限性,我们在本文中提出了基于机器学习方法的拉曼光谱峰值感知自适应去噪技术。所提出的技术利用检测到的峰值信息,在保留峰值形状的同时,针对拉曼光谱中的每个区域使用不同的最佳窗口值来有效消除噪声。我们进行了各种分析和实验,与现有技术相比,提出的技术欧氏距离降低了 28%,弗雷谢特初始距离降低了 48%,这意味着提出的技术优于现有技术。
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引用次数: 0
Advancing clinical cancer care: Unveiling the power of surface-enhanced Raman spectroscopy 推进临床癌症治疗:揭开表面增强拉曼光谱的神秘面纱
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-04 DOI: 10.1002/jrs.6637
Xue Li, Guang Yang, Shuwen Zhang, He Ren

Tumors are characterized by abnormal cell growth, which leads to uncontrolled cell proliferation, invasion of surrounding tissues, and potential metastasis to other parts of the body. Current treatments for tumors include surgery, chemotherapy, radiotherapy, targeted therapy, and biological therapy. However, many tumors are detected at advanced stages, limiting the effectiveness of these treatments. Therefore, there is a need to develop more sensitive and efficient techniques to improve patient survival rates. Surface-enhanced Raman scattering (SERS) technology is a highly sensitive molecular detection and characterization technique. It can be combined with histomorphology, immunolabeling assays, and molecular hybridization to achieve quantitative diagnosis at morphological, molecular, and genetic levels. SERS offers advantages such as objectivity, reproducibility, and comparability. However, there are challenges to address, including complex substrate or probe preparation, cumbersome data analysis, and signal reproducibility and reliability. To fully utilize the potential of SERS in the biomedical field and for clinical translation, it is important to optimize the technology and develop more sensitive, accurate, and reliable substrate or probe preparation and analysis methods. This review aims to comprehensively explain the mechanism and unique advantages of SERS technology and discuss its current status, challenges, and prospects in tumor-related research.

肿瘤的特点是细胞生长异常,导致细胞增殖失控、侵袭周围组织,并有可能转移到身体其他部位。目前治疗肿瘤的方法包括手术、化疗、放疗、靶向治疗和生物治疗。然而,许多肿瘤在晚期才被发现,限制了这些治疗方法的有效性。因此,有必要开发更灵敏、更高效的技术,以提高患者的存活率。表面增强拉曼散射(SERS)技术是一种高灵敏度的分子检测和表征技术。它可以与组织形态学、免疫标记检测和分子杂交相结合,实现形态、分子和基因层面的定量诊断。SERS 具有客观性、可重复性和可比性等优点。然而,SERS 也面临着一些挑战,包括复杂的底物或探针制备、繁琐的数据分析以及信号的可重复性和可靠性。为了充分发挥 SERS 在生物医学领域和临床转化方面的潜力,必须优化该技术,开发更灵敏、准确和可靠的基底或探针制备和分析方法。本综述旨在全面解释 SERS 技术的机理和独特优势,并探讨其在肿瘤相关研究中的现状、挑战和前景。
{"title":"Advancing clinical cancer care: Unveiling the power of surface-enhanced Raman spectroscopy","authors":"Xue Li,&nbsp;Guang Yang,&nbsp;Shuwen Zhang,&nbsp;He Ren","doi":"10.1002/jrs.6637","DOIUrl":"10.1002/jrs.6637","url":null,"abstract":"<p>Tumors are characterized by abnormal cell growth, which leads to uncontrolled cell proliferation, invasion of surrounding tissues, and potential metastasis to other parts of the body. Current treatments for tumors include surgery, chemotherapy, radiotherapy, targeted therapy, and biological therapy. However, many tumors are detected at advanced stages, limiting the effectiveness of these treatments. Therefore, there is a need to develop more sensitive and efficient techniques to improve patient survival rates. Surface-enhanced Raman scattering (SERS) technology is a highly sensitive molecular detection and characterization technique. It can be combined with histomorphology, immunolabeling assays, and molecular hybridization to achieve quantitative diagnosis at morphological, molecular, and genetic levels. SERS offers advantages such as objectivity, reproducibility, and comparability. However, there are challenges to address, including complex substrate or probe preparation, cumbersome data analysis, and signal reproducibility and reliability. To fully utilize the potential of SERS in the biomedical field and for clinical translation, it is important to optimize the technology and develop more sensitive, accurate, and reliable substrate or probe preparation and analysis methods. This review aims to comprehensively explain the mechanism and unique advantages of SERS technology and discuss its current status, challenges, and prospects in tumor-related research.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139376005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Raman study of the soft modification of graphene by femtosecond laser irradiation 飞秒激光照射石墨烯软改性的拉曼研究
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-02 DOI: 10.1002/jrs.6647
Diego Soto-Puebla, Susana Alvarez-Garcia

Processing a graphene surface by irradiation with a fs-pulsed laser at energies below the ablation threshold allows the production of non-thermally modified regions with slightly different properties than pristine graphene. Oxidized nanoislands, optical forging, and nanopore networks are modifications of the graphene structure recently reported using a wide range of fs-laser energies. In this work, we first determined the pulse energy threshold of a fs-laser for the ablation of a commercial CVD graphene sample. Then we irradiated the sample in an extended range of pulse energies relative to the ablation threshold value. The irradiation process was simultaneously monitored by Raman spectroscopy, and the evolution of each Raman parameter (central position, bandwidth, and intensity) was analyzed. Special attention was given to the pulse energy that produced linear relationships between most Raman parameter pairs. These linear correlations evidence the interrelation between multiple Raman parameters and a soft processing method applicable to the controlled modification of the graphene lattice.

用能量低于烧蚀阈值的fs脉冲激光照射石墨烯表面进行处理,可以产生与原始石墨烯特性略有不同的非热学修饰区域。氧化纳米岛、光学锻造和纳米孔网络是最近报道的使用各种fs激光能量对石墨烯结构进行的改性。在这项工作中,我们首先确定了用于烧蚀商用 CVD 石墨烯样品的 fs 激光脉冲能量阈值。然后,我们在相对于烧蚀阈值的更大脉冲能量范围内对样品进行辐照。拉曼光谱同时监测了辐照过程,并分析了每个拉曼参数(中心位置、带宽和强度)的演变。特别关注的是脉冲能量,它在大多数拉曼参数对之间产生了线性关系。这些线性关系证明了多个拉曼参数之间的相互关系,以及一种适用于石墨烯晶格受控改性的软处理方法。
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引用次数: 0
Three-dimensional plasmonic substrate as surface-enhanced Raman spectroscopy (SERS) tool for the detection of trace chemicals 作为表面增强拉曼光谱 (SERS) 检测痕量化学品工具的三维质子基底
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2024-01-01 DOI: 10.1002/jrs.6649
Navneet Kaur, Gautam Das

A three-dimensional (3D) plasmonic substrate was developed using gold nanorods (GNRs) onto a tapered fiber surface using optical tweezing. To determine the efficacy of the substrate, Raman spectra of two toxic chemicals Rhodamine 6G (R6G) and Crystal Violet (CV) were studied. The “dip and dry” method was used to adsorb the chemicals along the tapered fiber length. The minimum concentration detected for CV and R6G was 10−12 M. We have reported the characteristics and unique features of the manufactured substrate.

利用光学镊子将金纳米棒 (GNR) 固定在锥形光纤表面,开发出了一种三维 (3D) 等离子基底。为了确定基底的功效,研究了两种有毒化学物质罗丹明 6G (R6G) 和水晶紫 (CV) 的拉曼光谱。采用 "浸渍和干燥 "方法沿锥形纤维长度吸附化学物质。我们报告了所制造基底的特性和独特功能。
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引用次数: 0
CARS.jl: Efficient fitting of dual-pump multi-species CARS spectra using compressed libraries CARS.jl:使用压缩库高效拟合双泵多物种 CARS 光谱
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2023-12-29 DOI: 10.1002/jrs.6639
M. Greifenstein, A. Dreizler

In this publication, we demonstrate the extension of our loss-less library approach previously limited to fitting ro-vibrational N2 CARS spectra for thermometry purposes to accurate and efficient fitting of dual-pump CARS spectra with multiple species. The fundamental reasoning behind the compression approach is to make use of finite resolution effects arising from the laser linewidths, which are typically larger than the transitional linewidths. For accurate reconstruction at runtime of the fit, in addition to the squared modulus and real component, also the imaginary component as well as intra-region species cross terms have to be compressed and tabulated for dual-pump multi-species spectra. The resulting libraries do not require to tabulate combinations of mole fractions, leading to a near linear growth of the library with respect to the number of species. The accuracy and computational efficiency of the method is benchmarked using a reference implementation provided alongside this publication. Library generation times, mainly depending on the underlying spectral model, are typically in the order of seconds to a few minutes. The simulation of a single dual-pump spectrum containing three species is sped up by a factor of >5000 without significantly affecting the accuracy of reconstruction. In a simulated experiment with Stokes-noise imposed data, the time required to it temperature, mole fraction of three resonant species and wavenumber shift on a single spectrum required 90 ms.

在这篇论文中,我们展示了将以前仅限于拟合用于测温的旋转振动 N2 CARS 光谱的无损耗库方法扩展到精确、高效地拟合具有多个物种的双泵 CARS 光谱。这种压缩方法的基本原理是利用激光线宽产生的有限分辨率效应,激光线宽通常大于过渡线宽。为了在拟合运行时准确重建,除了平方模量和实部分量外,还必须压缩虚部分量以及区域内物种交叉项,并将双泵多物种光谱制表。由此得到的谱库不需要列出分子分数组合,从而使谱库与物种数量呈近似线性增长。该方法的准确性和计算效率以本出版物提供的参考实施方案为基准。库生成时间主要取决于基础光谱模型,通常在几秒到几分钟之间。包含三个物种的单个双泵光谱的模拟速度加快了 5000 倍,而重建的准确性没有受到明显影响。在使用斯托克斯噪声强加数据的模拟实验中,温度、三种共振物种的分子分数和单个光谱上的波长偏移所需的时间≈$$$约为 90 毫秒。
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引用次数: 0
Evaluation of eating quality of white rice using Raman spectroscopy with multivariate analysis 利用拉曼光谱和多元分析评估白米的食用品质
IF 2.5 3区 化学 Q2 Materials Science Pub Date : 2023-12-26 DOI: 10.1002/jrs.6634
Sohei Yamada, Kohei Saito, Hayato Maeda, Shinichiro Kanda, Toyokazu Uemura, Takayo Ogawa, Satoshi Wada, Yasutaka Hanada

The present study evaluated the eating quality of uncooked white rice using Raman spectroscopy, operating with a 532 nm excitation beam, in conjunction with multivariate calibration. This analysis was performed to establish correlations between features of the spectra and the results of conventional sensory tests with the aim of establishing calibration models. The accuracy of each model was confirmed based on the associated coefficient of determination (R2), root-mean-square error of calibration and root mean square error of prediction values. Models based on partial least-squares regression provided reasonable predictions (R2 > 0.8) for the eating quality of white rice. In addition, the components affecting total evaluation were evaluated using the variable importance in projection technique, and the results showed that starch, amylose, amino acids, glucans, carbohydrates, and proteins are all crucial in terms of determining the quality of white rice. This newly developed method is likely to be suitable for the evaluation of rice quality and, in principle, could also be applied to the assessment of other foods.

本研究使用拉曼光谱(532 nm 激发光束)结合多元校准对未煮熟白米的食用品质进行了评估。该分析旨在建立光谱特征与传统感官测试结果之间的相关性,从而建立校准模型。根据相关的判定系数(R2)、校准的均方根误差和预测值的均方根误差,确认了每个模型的准确性。基于偏最小二乘回归的模型对白米饭的食用品质提供了合理的预测(R2 > 0.8)。此外,还利用投影技术中的变量重要性对影响总评价的成分进行了评估,结果表明,淀粉、直链淀粉、氨基酸、葡聚糖、碳水化合物和蛋白质都是决定白米质量的关键因素。这种新开发的方法可能适用于大米质量的评价,原则上也可用于其他食品的评价。
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引用次数: 0
期刊
Journal of Raman Spectroscopy
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