Journal of Raman Spectroscopy最新文献

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Transmission Raman Spectroscopy (TRS) for Accurate Authentication of API in Coated Hydroxychloroquine (HCQ) Tablets 透射拉曼光谱(TRS)用于包衣羟氯喹(HCQ)片剂原料药的准确鉴定
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-01 DOI: 10.1002/jrs.70165
Vijay Kumar, Khan Mohammad Khan, Hemant Krishna, Khageswar Sahu, Srinibas Satapathy, Shovan Kumar Majumder
{"title":"Transmission Raman Spectroscopy (TRS) for Accurate Authentication of API in Coated Hydroxychloroquine (HCQ) Tablets","authors":"Vijay Kumar,&nbsp;Khan Mohammad Khan,&nbsp;Hemant Krishna,&nbsp;Khageswar Sahu,&nbsp;Srinibas Satapathy,&nbsp;Shovan Kumar Majumder","doi":"10.1002/jrs.70165","DOIUrl":"https://doi.org/10.1002/jrs.70165","url":null,"abstract":"<p>Hydroxychloroquine (HCQ) is widely used as an antimalarial, anti-inflammatory, and immunomodulatory drug. However, adulteration of the API in HCQ tablets not only adversely affects the efficacy of this common drug but also raises the risk to the recipient significantly, which many a times can lead to life threatening conditions. Hence, authentication of the API of HCQ tablets is an unmet need globally, requiring urgent attention. The current methods of API authentication in a coated tablet are chemical intensive, costly, and time-consuming and are not specific to the molecules forming the API. Herein, we report, the development and use of a transmission Raman spectroscopy (TRS) system for a more accurate but nonintrusive way of authentication of HCQ tablets in presence of the coating which otherwise is not possible using the conventional chemical methods and the existing configurations of Raman spectroscopy. The outcome of the study conducted on five different commercial brands of HCQ is that while the backscattered Raman signals, because of the large interference arising out of the coating itself, deviated significantly (particularly at ~400, 518, and 642 cm<sup>−1</sup>) from the Raman spectrum of pure API, the interference was almost zero in case of the signals obtained using TRS, and a greater extent of spectral matching (<i>R</i><sup>2</sup> &gt; 0.97) could be noted. The higher sensitivity of TRS towards the inner contents (i.e., API) of the tablets and insignificant susceptibility to the coating on the tablet surface reveals its true potential for an accurate authentication of the API.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1565-1576"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.70165","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discriminating Chemoresistant and Chemosensitive Tubo-Ovarian High-Grade Serous Carcinoma Cells With Raman Microscopy 用拉曼显微镜鉴别化疗耐药和化疗敏感的输卵管卵巢高级别浆液性癌细胞
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-12 DOI: 10.1002/jrs.70170
Elina Harju, Parisa Movahedi, Teemu Tomberg, Sara J. Fraser-Miller, Francesco Piga, Jukka Saarinen, Kathleen J. Sircombe, Jacopo Zini, Jukka Heikkonen, Anna Laury, Sarah Hook, Keith C. Gordon, Tapio Pahikkala, Clare J. Strachan
{"title":"Discriminating Chemoresistant and Chemosensitive Tubo-Ovarian High-Grade Serous Carcinoma Cells With Raman Microscopy","authors":"Elina Harju,&nbsp;Parisa Movahedi,&nbsp;Teemu Tomberg,&nbsp;Sara J. Fraser-Miller,&nbsp;Francesco Piga,&nbsp;Jukka Saarinen,&nbsp;Kathleen J. Sircombe,&nbsp;Jacopo Zini,&nbsp;Jukka Heikkonen,&nbsp;Anna Laury,&nbsp;Sarah Hook,&nbsp;Keith C. Gordon,&nbsp;Tapio Pahikkala,&nbsp;Clare J. Strachan","doi":"10.1002/jrs.70170","DOIUrl":"https://doi.org/10.1002/jrs.70170","url":null,"abstract":"<p>Chemoresistance is a major obstacle to effective cancer treatment, particularly in tubo-ovarian high-grade serous carcinoma (HGSC), the most lethal gynaecological malignancy. Predicting patient-specific chemoresistance remains challenging due to tumour heterogeneity and the lack of reliable biomarkers. Raman spectroscopy, a label-free technique that provides biochemical insights into cells and tissues without the need for specific biomarkers, has been extensively applied in cancer research, but its full potential for detecting subtle biochemical changes linked to chemoresistance in HGSC at the single-cell and subcellular levels remains underexplored. Another critical challenge is the estimation of classification performance on future data with cross-validation (CV) in the presence of batch effects. In this study, we demonstrated that confocal Raman microscopy combined with multivariate analysis can discriminate between cisplatin-resistant (TYK-nu-CP.r) and cisplatin-sensitive (TYK-nu) HGSC cell lines with 78% accuracy without batch correction. After batch correction, the accuracy improved to 84%. Feature importance analysis suggested that the separation was linked to a higher level of lipid unsaturation and elevated glutathione levels in the chemosensitive cell line. Additionally, we proposed a new CV-based area under the receiver operating characteristic curve (AUC) estimator that accounts for the batch effects better than the popularly used leave-one-batch-out CV. Together, these results show that with careful data processing, accounting for biases and batch effects, Raman microscopy enables reliable detection of chemoresistance at a cellular level and can provide insights into the molecular basis of chemoresistance. This study suggests that Raman microscopy holds promise as a tool for predicting chemoresistance in HGSC and guiding personalised treatment strategies.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1532-1544"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.70170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Vibrational Spectroscopy of 1,4-Cubanedicarboxylic Acid 1,4-古巴二羧酸的振动光谱
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-25 DOI: 10.1002/jrs.70173
Longjun Ma, Xin Zhang, Tingting Ye, Deyuan Yao, Xiaomei Pan, Erqiao Xue, Siting Liu, Junfeng Ding, Peng Cheng, Wenguang Li, Qijun Liu
{"title":"Vibrational Spectroscopy of 1,4-Cubanedicarboxylic Acid","authors":"Longjun Ma,&nbsp;Xin Zhang,&nbsp;Tingting Ye,&nbsp;Deyuan Yao,&nbsp;Xiaomei Pan,&nbsp;Erqiao Xue,&nbsp;Siting Liu,&nbsp;Junfeng Ding,&nbsp;Peng Cheng,&nbsp;Wenguang Li,&nbsp;Qijun Liu","doi":"10.1002/jrs.70173","DOIUrl":"https://doi.org/10.1002/jrs.70173","url":null,"abstract":"<div>\u0000 \u0000 <p>1,4-Cubanedicarboxylic acid (CDC) is an important cubane derivative that has attracted considerable attention from researchers in functional materials because of its rigid three-dimensional cage structure and the carboxyl groups with diverse coordination capabilities. Although its crystal structure has been reported, systematic vibrational spectroscopic characterization, especially Raman spectroscopic analysis, has not yet been carried out. The lack of spectroscopic reference data limits the identification of CDC in multicomponent systems and hinders the monitoring of possible structural changes under different conditions. In this study, CDC was investigated by X-ray diffraction, Fourier transform infrared (FTIR) spectroscopy, and Raman spectroscopy, supported by density functional perturbation theory (DFPT) calculations. With the aid of the calculated vibrational wavenumbers, the experimental spectra were further validated, and the main phonon modes were assigned in detail. The characteristic infrared and Raman spectral features of CDC were identified. These results provide a reliable vibrational spectroscopic reference for CDC and lay a foundation for the identification and further study of cubane-based materials.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1593-1602"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862508","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
Detecting Antibiotic Resistance in Strains of Selected Gram-Negative Bacterial Species Using Raman Spectroscopy 用拉曼光谱法检测革兰氏阴性菌菌株的耐药性
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-07 DOI: 10.1002/jrs.70167
Fernanda Sant Ana de Siqueira e Oliveira, Adriano Moraes da Silva, Marcos Tadeu T. Pacheco, Landulfo Silveira Jr.
{"title":"Detecting Antibiotic Resistance in Strains of Selected Gram-Negative Bacterial Species Using Raman Spectroscopy","authors":"Fernanda Sant Ana de Siqueira e Oliveira,&nbsp;Adriano Moraes da Silva,&nbsp;Marcos Tadeu T. Pacheco,&nbsp;Landulfo Silveira Jr.","doi":"10.1002/jrs.70167","DOIUrl":"https://doi.org/10.1002/jrs.70167","url":null,"abstract":"<p>The identification of bacteria strains resistant to antibiotics is a challenge due to the risk of deaths of subjects with low immune response. This study aimed to identify changes in the Raman spectral profile of selected species of resistant bacterial strains compared to sensitive ones. A total of 78 samples of Gram-negative bacteria strains from four species (<i>Escherichia coli</i>, <i>Klebsiella pneumoniae</i>, <i>Proteus mirabilis</i>, and <i>Enterobacter cloacae</i>) with different antibiotic sensitivity profiles (sensitive or resistant) were cultivated in Mueller Hinton agar. A biomass of each sample was disposed in aluminum foil and submitted to Raman spectroscopy (830-nm excitation, 350-mW laser power, and 50-s exposure time). A total of 335 spectra were obtained (211 from sensitive and 124 from resistant strains). The main spectral differences between the resistant and sensitive strains were in the spectral regions associated with proteins and amino acids, lipidic compounds, nucleotide bases (DNA and RNA nitrogen bases), and saccharides (exopolysaccharides), which were higher for the resistant strains. A discriminant model based on partial least squares regression classified the Raman spectra according to the bacterial species independently of the sensitivity profile with 92.8% accuracy and discriminated the resistant from the sensitive bacterial strains independently of the species with 99.1% accuracy. Results indicate that Raman spectroscopy could be used to discriminate between sensitive and resistant bacterial strains independently of these species.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1554-1564"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.70167","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potential of Raman Spectroscopy for Nondestructive Evaluation of Fat Rheological Properties 拉曼光谱无损评价脂肪流变性能的潜力
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-24 DOI: 10.1002/jrs.70162
Ryohei Watanabe, Noriaki Shoji, Keisuke Sasaki, Michiyo Motoyama
{"title":"Potential of Raman Spectroscopy for Nondestructive Evaluation of Fat Rheological Properties","authors":"Ryohei Watanabe,&nbsp;Noriaki Shoji,&nbsp;Keisuke Sasaki,&nbsp;Michiyo Motoyama","doi":"10.1002/jrs.70162","DOIUrl":"https://doi.org/10.1002/jrs.70162","url":null,"abstract":"<div>\u0000 \u0000 <p>The crystal properties of fats are critical determinants of the rheological behavior of foods and cosmetics. Raman spectroscopy offers a nondestructive means of assessing crystal properties without requiring sample pretreatment; however, its application to predict rheological properties has not been established. In this study, the rheological attribute of “stickiness,” typically assessed by palpation, was investigated using Raman spectroscopy. Partial least squares-discriminant analysis (PLS-DA) was applied to the full spectral fingerprint region, and analysis of variance (ANOVA) was conducted on the degree of unsaturation (<i>α</i><sub><i>unsat</i></sub>) and crystallinity (<i>α</i><sub><i>c</i></sub>), calculated from the intensity ratio of two characteristic bands. The PLS-DA results revealed that the two principal components were associated with crystallinity and unsaturation. Although no significant difference in <i>α</i><sub><i>unsat</i></sub> was observed between samples with high and low stickiness, crystallinity differed significantly. Fats with lower crystallinity exhibited higher stickiness, likely due to the higher proportion of liquid phase, which increased the contact area with the finger. Conversely, when crystallinity was extremely low, fats were perceived as lowly sticky, presumably due to reduced cohesive forces within the system. These findings suggest that stickiness emerges within a specific crystallinity range. Thus, identifying this range could facilitate the development of a Raman spectroscopy-based method for nondestructive evaluation of fat rheological properties.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1577-1584"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862522","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
Hybrid Quatsome-Encapsulated Silver Nanoparticles as Stable Plasmonic Substrates for Surface-Enhanced Raman Scattering 杂化四体包封银纳米粒子作为表面增强拉曼散射的稳定等离子体基底
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-07 DOI: 10.1002/jrs.70168
Renato Cezar Peramezza Ribeiro, Caio Hiroaki Miyake, Pedro Henrique Figueiredo Backes Costa, Jhenifer Hallen Braga Mauricio, Ana Luiza Correa Januário, Diogo Soga, Evandro Luiz Duarte, Márcia de Almeida Rizzutto, Rômulo Augusto Ando, Antonio Rodrigues da Cunha, Erix Alexander Milán-Garcés
{"title":"Hybrid Quatsome-Encapsulated Silver Nanoparticles as Stable Plasmonic Substrates for Surface-Enhanced Raman Scattering","authors":"Renato Cezar Peramezza Ribeiro,&nbsp;Caio Hiroaki Miyake,&nbsp;Pedro Henrique Figueiredo Backes Costa,&nbsp;Jhenifer Hallen Braga Mauricio,&nbsp;Ana Luiza Correa Januário,&nbsp;Diogo Soga,&nbsp;Evandro Luiz Duarte,&nbsp;Márcia de Almeida Rizzutto,&nbsp;Rômulo Augusto Ando,&nbsp;Antonio Rodrigues da Cunha,&nbsp;Erix Alexander Milán-Garcés","doi":"10.1002/jrs.70168","DOIUrl":"https://doi.org/10.1002/jrs.70168","url":null,"abstract":"<p>Surface-enhanced Raman scattering (SERS) has emerged as a powerful spectroscopic technique for probing molecular structures and dynamics with very high sensitivity. Despite its potential, the practical implementation of SERS in biology and medicine is often hindered by the poor stability and limited biocompatibility of colloidal metal nanoparticles. In this study, we report the encapsulation of silver nanoparticles within quatsome membranes composed of cetyltrimethylammonium bromide and cholesterol, resulting in hybrid nanostructures that act as robust and efficient SERS platforms. These quatsome-encapsulated silver nanoparticles (Q-AgNP-cit) exhibit prolonged colloidal stability and maintain their plasmonic properties over at least 165 days stored at 4°C, effectively minimizing nanoparticle aggregation. Using these stabilized Q-AgNP-cit, we explored the SERS response of two precursors of fluorescent probes, pyrene and Prodan, commonly used in lipid membrane studies due to their sensitivity to microenvironmental polarity. We first characterized the normal Raman and SERS spectra of Prodan using uncoated silver nanoparticles. The results suggest that Prodan adopts a tilted orientation on the silver surface with the nitrogen atom acting as the primary coordination site. We demonstrated that Q-AgNP-cit act as efficient SERS-active substrates, as the quatsome membranes effectively confine pyrene and Prodan within a few nanometers of the metallic surface. This spatial confinement enables strong Raman signal enhancement via the electromagnetic mechanism, without the need for any external aggregating agent. The results highlight the effectiveness of Q-AgNP-cit combining the high sensitivity of SERS with enhanced structural stability, providing a biomimetic platform for plasmonic studies in biochemical and biomedical applications.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1603-1616"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.70168","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Surface-Enhanced Raman Spectroscopy of Nitrates Using Noble Metal Nanostructures Produced by Laser Deposition in Air 空气中激光沉积贵金属纳米结构硝酸盐表面增强拉曼光谱研究
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-01 DOI: 10.1002/jrs.70166
Rumen Nikov, Nikolay Nedyalkov, Rosen Nikov, Lyubomir Aleksandrov, Jacub Karczewski, Katarzyna Grochowska
{"title":"Surface-Enhanced Raman Spectroscopy of Nitrates Using Noble Metal Nanostructures Produced by Laser Deposition in Air","authors":"Rumen Nikov,&nbsp;Nikolay Nedyalkov,&nbsp;Rosen Nikov,&nbsp;Lyubomir Aleksandrov,&nbsp;Jacub Karczewski,&nbsp;Katarzyna Grochowska","doi":"10.1002/jrs.70166","DOIUrl":"https://doi.org/10.1002/jrs.70166","url":null,"abstract":"<div>\u0000 \u0000 <p>An effective approach is proposed for fabricating surface-enhanced Raman spectroscopy (SERS) substrates by applying the method pulsed laser deposition in open air to obtain Au and Ag nanostructures. Laser ablation is performed using nanosecond laser pulses at a wavelength of 1064 nm. At certain experimental parameters, the ablation process results in the deposition of material on the substrate, with poor adhesion to it. The morphology and chemical composition of the deposited structures are studied and discussed in detail. The SERS capability of the structures produced is evaluated by using ammonium nitrate as an analyte. The sensitivity of Ag and Au structures is also investigated using several aqueous solutions of ammonium nitrate with different concentrations. It is demonstrated that Ag structures obtained by the proposed method can detect ammonium nitrate at a concentration 20 times lower compared to the normal Raman analysis. The presented method turned out to be a simple, fast, and inexpensive way to fabricate SERS substrates that are an alternative to advanced multistep technologies.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1617-1624"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862218","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 Bands of Malto- and Isomalto-Oligosaccharides as Models for Starch 麦芽糖和异麦芽糖低聚糖的拉曼带作为淀粉的模型
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-07 DOI: 10.1002/jrs.70171
Shusaku Nakajima, Takuma Genkawa
{"title":"Raman Bands of Malto- and Isomalto-Oligosaccharides as Models for Starch","authors":"Shusaku Nakajima,&nbsp;Takuma Genkawa","doi":"10.1002/jrs.70171","DOIUrl":"https://doi.org/10.1002/jrs.70171","url":null,"abstract":"<p>Raman spectroscopy has been employed as a valuable analytical method for starch; however, assignments of starch Raman bands in the low wavenumber region are still not sufficiently discussed. The complicated starch structure is a major limitation for theoretical calculations. To further elucidate starch Raman bands based on an experimental approach, the present study measured glucose, malto-oligosaccharides (degree of polymerization 2–8), and isomalto-oligosaccharides (degree of polymerization 2–5) as models and compared them with starch. X-ray diffraction analysis revealed that starch, glucose, maltose, and malto-pentaose exhibited crystalline structures, whereas non-crystalline halos were detected for the other saccharides. In the Raman measurements, 12 bands were observed in crystalline starch in the range of 100–1000 cm<sup>−1</sup>; however, several bands became barely observable or disappeared, and the intensities of all bands declined in non-crystalline starch. Similar Raman bands and spectral changes were observed for crystalline and non-crystalline malto-pentaose, suggesting that α (1 → 4) glycosidic chains with degree of polymerization ≥ 5 share common Raman bands. Furthermore, a distinctive starch band at 478 cm<sup>−1</sup> was observed in malto-oligosaccharides with degree of polymerization ≥ 2 and its intensity increased with chain length, whereas this band was absent in all isomalto-oligosaccharides. These results indicate that the Raman band at 478 cm<sup>−1</sup> is attributed to the vibration of α (1 → 4) glycosidic chains with degree of polymerization ≥ 2, and not to α (1 → 6) glycosidic linkages.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1585-1592"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.70171","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Vivo Raman Spectroscopy Combined With Long Short-Term Memory Networks for Predicting Transdermal Absorption of Active Cosmetic Ingredients 体内拉曼光谱结合长短期记忆网络预测化妆品活性成分的透皮吸收
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-03 DOI: 10.1002/jrs.70169
Jingzhu Wu, Yutong Liu, Shujing Li, Yuanyuan Chen, Yi Yang, Cheng Cui, Faqing Feng
{"title":"In Vivo Raman Spectroscopy Combined With Long Short-Term Memory Networks for Predicting Transdermal Absorption of Active Cosmetic Ingredients","authors":"Jingzhu Wu,&nbsp;Yutong Liu,&nbsp;Shujing Li,&nbsp;Yuanyuan Chen,&nbsp;Yi Yang,&nbsp;Cheng Cui,&nbsp;Faqing Feng","doi":"10.1002/jrs.70169","DOIUrl":"https://doi.org/10.1002/jrs.70169","url":null,"abstract":"<div>\u0000 \u0000 <p>Efficient and noninvasive in vivo quantification of the transdermal absorption of active cosmetic ingredients is essential for formulation optimization and efficacy evaluation. This study presents a quantitative model for predicting later-time Raman spectra and estimating transdermal absorption using Ceramide NP (Cer-NP) as a representative active ingredient by integrating in vivo confocal Raman spectroscopy (CRS) with deep learning. At each measurement time point, including baseline, 1, and 4 h after application, 600 in vivo Raman spectra were collected across different skin depths. Among them, the 1-h spectra were used as inputs and the corresponding 4-h spectra as target outputs to optimize and train a long short-term memory (LSTM)-based spectral generation model. The predicted 4-h spectra were then used to calculate the corresponding transdermal absorption at 4 h, and the prediction performance was evaluated by comparing these values with the transdermal absorption calculated from the experimentally measured 4-h spectra. Compared with autoregressive integrated moving average (ARIMA) and back propagation neural network (BPNN) models, the LSTM achieved the highest coefficient of determination (<i>R</i><sup>2</sup>) for absorption prediction, despite exhibiting a slightly higher RMSE. Furthermore, a linear regression calibration applied after initial prediction increased <i>R</i><sup>2</sup> from 0.7225 to 0.8034 (11.20% increase) and reduced RMSE from 0.0394% to 0.0332% (15.74% decrease), thereby enhancing both predictive accuracy and stability. The results demonstrate that deep learning can effectively model spectral changes between two time points based on in vivo Raman measurements, providing a practical framework for rapid evaluation of the transdermal absorption of cosmetic active ingredients, with potential applications in rapid formulation screening and performance assessment.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1545-1553"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862478","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
Simultaneous Baseline Correction and Temperature Inversion Method in Distorted CARS Spectra for High-Temperature Flows Accurate Thermometry 用于高温流动精确测温的畸变CARS光谱同步基线校正和温度反演方法
IF 2.2 3区 化学
Journal of Raman Spectroscopy Pub Date : 2026-09-01 Epub Date: 2026-05-22 DOI: 10.1002/jrs.70174
Wenbin Yang, Qingfeng Che, Xinhua Qi, Hualei Zhang, Shuang Chen, Jinhe Mu
{"title":"Simultaneous Baseline Correction and Temperature Inversion Method in Distorted CARS Spectra for High-Temperature Flows Accurate Thermometry","authors":"Wenbin Yang,&nbsp;Qingfeng Che,&nbsp;Xinhua Qi,&nbsp;Hualei Zhang,&nbsp;Shuang Chen,&nbsp;Jinhe Mu","doi":"10.1002/jrs.70174","DOIUrl":"https://doi.org/10.1002/jrs.70174","url":null,"abstract":"<div>\u0000 \u0000 <p>Temperature is one of the most important parameters for understanding reaction process in high-temperature reactive flows such as aeroengine combustion and plasma flows. CARS is an effective temperature measurement method, but significant challenges persist due to spectral distortions caused by intense spectral interference. Existing methods for non-resonant background suppression used in tracer imaging are fail to satisfy the stringent spectral reconstruction accuracy requirements essential for temperature retrieval. Therefore, an iterative variation-based simultaneous baseline correction and temperature inversion method is proposed, and corresponding accuracy is verified using measured CARS spectra with different type backgrounds at temperature ranging from 1000 K to 2300 K, indicating that the maximum relative deviation is 5.23%. The temperatures of combustion and plasma flows are measured using the proposed method. For combustion flow, the maximum temperature retrieval error is reduced from 28.57% to 2.56%. For plasma flow, the non-resonant background is separated, and a vibrational temperature of 1796 K and a rotational temperature of 846 K are obtained, indicating that the plasma is in thermal non-equilibrium state. The use of simultaneous baseline correction and temperature inversion method enables accurate thermometry for a wide range of high-temperature combustion and non-equilibrium plasma flows under significant spectral interference.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"57 9","pages":"1625-1634"},"PeriodicalIF":2.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148862492","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}
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