Vibrational Spectroscopy最新文献

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Wine composition detection utilizing 1DCNN and the self-attention mechanism
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-15 DOI: 10.1016/j.vibspec.2025.103768
Keda Chen, Shengwei Wang, Shenghui Liu
{"title":"Wine composition detection utilizing 1DCNN and the self-attention mechanism","authors":"Keda Chen,&nbsp;Shengwei Wang,&nbsp;Shenghui Liu","doi":"10.1016/j.vibspec.2025.103768","DOIUrl":"10.1016/j.vibspec.2025.103768","url":null,"abstract":"<div><div>This study proposes a one-dimensional convolutional autoencoder model that incorporates self-attention mechanisms—1DCNN-ATTENTION-SAE. This model solves the problem of unstable prediction performance in quantitative modeling of multiple components in infrared spectroscopy, especially when dealing with complex nonlinear problems involving severe overlap of characteristic peak bands and difficulty in capturing high-dimensional nonlinear features. The model effectively captures long-term dependencies in infrared spectral data and is particularly suitable for the rapid detection of key components such as pH, total phenols, total sugars, and alcohol in wine. On the ATR-FTIR dataset of dry red wine, the proposed model demonstrates robust performance, achieving a root mean square error (RMSE) of 2.017 g/L and a coefficient of determination (R²) of 0.967 g/L. The RMSE represents the average prediction error across the chemical properties measured (pH, total phenols, total sugars, and alcohol). Similarly, the R² value reflects the overall predictive accuracy of the model for these properties. Additionally, the 1DCNN-ATTENTION-SAE model was further optimized by integrating the DeepHealth algorithm, which is based on the TRANSFORMER structure, forming the hybrid DeepHealth &amp; 1DCNN-ATTENTION-SAE feature fusion model. When applied to the near-infrared spectral dataset of open-source pharmaceuticals to predict bioactivity values, the hybrid model achieved an RMSE of 3.262 g/L and an R² of 0.914 g/L, validating its transfer learning capability in handling \"cross-instrument, cross-wavelength\" infrared spectral data.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"137 ","pages":"Article 103768"},"PeriodicalIF":2.7,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143166051","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
Sputter deposited silver film as an alternative tool for Raman signal enhancement in plasma-activated water
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103765
Nilton F. Azevedo Neto , Samuel A. Marques , Felipe S. Miranda , Pedro W.P. Moreira Junior , Andre L.J. Pereira , Carlos J.L. Constantino , José H. Dias da Silva , Rodrigo S. Pessoa
{"title":"Sputter deposited silver film as an alternative tool for Raman signal enhancement in plasma-activated water","authors":"Nilton F. Azevedo Neto ,&nbsp;Samuel A. Marques ,&nbsp;Felipe S. Miranda ,&nbsp;Pedro W.P. Moreira Junior ,&nbsp;Andre L.J. Pereira ,&nbsp;Carlos J.L. Constantino ,&nbsp;José H. Dias da Silva ,&nbsp;Rodrigo S. Pessoa","doi":"10.1016/j.vibspec.2024.103765","DOIUrl":"10.1016/j.vibspec.2024.103765","url":null,"abstract":"<div><div>Plasma-activated water (PAW), generated by non-thermal plasma, has shown great potential in various applications, including bacterial inactivation, agriculture, and disinfection, primarily attributed to the presence of reactive oxygen and nitrogen species (RONS). Traditional characterization methods for RONS in PAW often encounter limitations in sensitivity and specificity, particularly at low concentrations. In this study, we investigated the application of surface-enhanced Raman spectroscopy (SERS) for the characterization of PAW. A SERS substrate was prepared by sputter-depositing a silver (Ag) film onto a cover glass. The structural, topographic, and optical properties of the film were characterized by X-ray diffraction (XRD), atomic force microscopy (AFM), and reflectance spectroscopy. Utilizing the Ag film substrates, we observed a substantial enhancement in the Raman signals of deionized water compared to measurements on glass substrates, achieving an analytical enhancement factor (AEF) of approximately 30 for the O–H stretching band. The characterization of PAW using the SERS substrate enabled the acquisition of well-defined Raman spectra and facilitated the detection of nitrate ions (NO₃⁻) in PAW generated by a dielectric barrier discharge reactor. The results obtained from the PAW Raman spectra were further supported by changes in physicochemical properties, such as decreased pH and increased conductivity, as well as UV-Vis spectroscopy results. These findings demonstrate that sputter-deposited Ag films can serve as a valuable methodological tool for the characterization of PAW using Raman spectroscopy.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103765"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160973","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
Influence of dielectric environments on Raman non-coincidence effects in the CO stretching and NH2 bending modes of formamide
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2025.103767
Abduvakhid Jumabaev , Utkirjon Holikulov , Shavkatjon Yormatov , Th. Gomti Devi
{"title":"Influence of dielectric environments on Raman non-coincidence effects in the CO stretching and NH2 bending modes of formamide","authors":"Abduvakhid Jumabaev ,&nbsp;Utkirjon Holikulov ,&nbsp;Shavkatjon Yormatov ,&nbsp;Th. Gomti Devi","doi":"10.1016/j.vibspec.2025.103767","DOIUrl":"10.1016/j.vibspec.2025.103767","url":null,"abstract":"<div><div>This paper investigates the vibrational properties and intermolecular interactions of formamide (FA) in polar solvents with varying dielectric constants and dipole moments, including dimethyl sulfoxide (DMSO), acetonitrile (AcN), and 1,4-dioxane (DiX). Raman non-coincidence effects (NCE) in the C<img>O stretching and NH<sub>2</sub> bending modes were observed to decrease monotonically in all solvents, indicating a systematic solute-solvent interaction trend. To explain such trends, experimental results were compared with the Onsager-Fröhlich dielectric continuum model, revealing strong agreement in solvents with high dielectric constants and dipole moments. Complementary DFT analyses of the Raman spectra for various FA self-associations identified a closer match with experimental results in odd-numbered molecular associations. The nature and strength of intermolecular forces in FA-solvent complexes were further investigated by topological methods (AIM, NCI, RDG), which confirmed findings from experiments. These findings advance our understanding of solute-solvent dynamics in polar environments and have broad implications for studies of intermolecular forces in chemical and biological systems.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103767"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160970","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
Application of ATR-FTIR and chemometrics for rapid lard adulteration assessment in confectionery
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103762
Sobia Kunbhar, Farah Naz Talpur, Sarfraz Ahmed Mahesar, Hassan Imran Afridi, Ghulam Fareed, Noshad Razzaque, Mehr-un Nisa
{"title":"Application of ATR-FTIR and chemometrics for rapid lard adulteration assessment in confectionery","authors":"Sobia Kunbhar,&nbsp;Farah Naz Talpur,&nbsp;Sarfraz Ahmed Mahesar,&nbsp;Hassan Imran Afridi,&nbsp;Ghulam Fareed,&nbsp;Noshad Razzaque,&nbsp;Mehr-un Nisa","doi":"10.1016/j.vibspec.2024.103762","DOIUrl":"10.1016/j.vibspec.2024.103762","url":null,"abstract":"<div><div>Consumption of confectionery products such as chocolates and biscuits are popular among all age groups in the population around the globe. Adulteration of confectionery fats with cheaper animal fats, such as lard, has become an issue in recent years. A simple and rapid analytical method of attenuated total reflectance in Fourier transform infrared spectroscopy (ATR-FTIR) was developed in order to determine the lard content in imported chocolates and biscuits. For quantitative measurement, the partial least square (PLS) model with multivariate calibration for adulterant prediction was developed. A lard oil calibration graph was drawn (2–35 %) with palm oil in the region of 3035–2984 cm<sup>−1</sup>, with the correlation coefficient (R<sup>2</sup>) = 0.9994 with minimum errors in root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) with the value of 0.320 and 0.315 respectively. The root mean square error of cross-validation (RMSECV) was used to find the calibration model accuracy which was found to be 1.17 with the best limit of detection (LOD) 0.10 % and limit of quantification (LOQ) 0.35 %. The developed ATR-FTIR method is robust accurate and precise in terms of lard detection in confectionery products (chocolate and biscuits).</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103762"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160971","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
Prediction of the probability of metastasis to the sentinel lymph node in breast cancer by ATR-FTIR spectroscopy and chemometrics
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2025.103770
Nikolas Mateus Pereira de Souza , Dhuli Kimberli Abeg da Rosa , Caroline de Moraes , Licerio Vicente Padoin , Daniel Prá , André Poisl Fay , Valeriano Antonio Corbellini , Alexandre Rieger
{"title":"Prediction of the probability of metastasis to the sentinel lymph node in breast cancer by ATR-FTIR spectroscopy and chemometrics","authors":"Nikolas Mateus Pereira de Souza ,&nbsp;Dhuli Kimberli Abeg da Rosa ,&nbsp;Caroline de Moraes ,&nbsp;Licerio Vicente Padoin ,&nbsp;Daniel Prá ,&nbsp;André Poisl Fay ,&nbsp;Valeriano Antonio Corbellini ,&nbsp;Alexandre Rieger","doi":"10.1016/j.vibspec.2025.103770","DOIUrl":"10.1016/j.vibspec.2025.103770","url":null,"abstract":"<div><div>The status of axillary lymph nodes is considered one of the most critical prognostic indicators for patients diagnosed with invasive breast cancer (BC). The Breast Service of Memorial Sloan Kettering Cancer Center (MSKCC) nomogram was developed to obtain the likelihood of metastasis to the sentinel lymph node (SLN). Blood plasma from 28 patients with BC stages I, II, and III were collected and analyzed by Attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR). Therefore, the aim of the study is to use ATR-FTIR spectroscopy and chemometrics in blood plasma to predict the probability of SLN metastases in breast cancer in ≥ 50 % (Model 1) or &gt; 30 % (Model 2) determined by the MSKCC nomogram. The chemometric models were performed with orthogonal partial least squares discriminant analysis (OPLS-DA). Both Models 1 and 2 obtained sensitivity and specificity of 100 %. Model 1 was built with 7 latent variables (LV) having a cumulative variance of 92.56 % and root mean square error of cross-validation (RMSECV) of 0.0096. Model 2 for 6 LV had a cumulative variance of 94.17 % and RMSECV of 0.0031. External validation was only tested for Model 1, obtaining 100 % accuracy and RMSE of validation (RMSEV) of 0.274. Proteins and nucleic acids were the biomolecules with the highest contribution to this prediction. Therefore, ATR-FTIR spectroscopy generates valuable insights into the tumor aggressiveness and the probability of metastasis to the SLN.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103770"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161049","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
IR spectra of the CH3 stretching region of methylamine monomer, dimer and trimer in helium nanodroplets
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103761
Hamad Ashraf, Philipp Meyer, Stefan Henkel, Gerhard Schwaab, Martina Havenith
{"title":"IR spectra of the CH3 stretching region of methylamine monomer, dimer and trimer in helium nanodroplets","authors":"Hamad Ashraf,&nbsp;Philipp Meyer,&nbsp;Stefan Henkel,&nbsp;Gerhard Schwaab,&nbsp;Martina Havenith","doi":"10.1016/j.vibspec.2024.103761","DOIUrl":"10.1016/j.vibspec.2024.103761","url":null,"abstract":"<div><div>We report the infrared spectra of the CH<sub>3</sub> stretching region in methylamine monomer and its clusters in superfluid helium nanodroplets. Using mass-selective IR spectroscopy in combination with band intensities as the function of methylamine pressure, we were able to assign the vibrations of the (methylamine)<sub>1–3</sub> clusters. In addition to the fundamental vibrations, overtone and combination bands are observed. As an example, in the high-resolution spectrum of methylamine monomer, 15 spectral features were observed, compared to 9 features reported in the literature. All the bands could be assigned based on recent anharmonic calculations.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103761"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161050","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
Developing a fast Fourier transform infrared spectroscopy system for precise and reliable grade differentiation of Gastrodia elata
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2025.103769
Shuting Lin , Zerong Liu , Hai Qin , Liqin Jiang , Di Zhao , Qinzhu Li , Quanhong Ou
{"title":"Developing a fast Fourier transform infrared spectroscopy system for precise and reliable grade differentiation of Gastrodia elata","authors":"Shuting Lin ,&nbsp;Zerong Liu ,&nbsp;Hai Qin ,&nbsp;Liqin Jiang ,&nbsp;Di Zhao ,&nbsp;Qinzhu Li ,&nbsp;Quanhong Ou","doi":"10.1016/j.vibspec.2025.103769","DOIUrl":"10.1016/j.vibspec.2025.103769","url":null,"abstract":"<div><div><em>Gastrodia elata</em> belongs to the rare medicinal herbs, in China classified as a plant under state protection (Category II). This research utilizes Fourier Transform Infrared Spectroscopy (FTIR) combined with machine learning algorithms to develop an intelligent grading detection model for <em>Gastrodia elata</em>, with different grades of spring and winter <em>Gastrodia elata</em> harvested in Zhaotong, Yunnan as the main research objects. An initial exploration of both the original spectra (OS) and the preprocessed spectra (PS), which were processed through eleven distinct pretreatment methodologies, was conducted using Principal Component Analysis (PCA) within the spectral range spanning 4000 to 400 cm<sup>-</sup>¹. Remarkably, the FTIR of the diverse grades of <em>Gastrodia elata</em> exhibited a discernible clustering pattern, with the preprocessed spectral data exhibiting a superior clustering effect compared to the original spectral data. To ascertain the optimal detection model, we employed a diverse array of machine learning algorithms, including Naive Bayes (NB), Support Vector Machine (SVM), Tree (T), Logistic Regression (LR), and Multi-layer Perceptron (MLP), to establish a comprehensive grade detection model for <em>Gastrodia elata</em>, leveraging both the original spectral data and those subjected to effective preprocessing. Upon comparison, the MLP model emerged as the superior choice, demonstrating exceptional overall classification performance. Notably, the MLP model achieved 100 % accuracy on the test set, irrespective of the preprocessing method applied to the spectral data. Drawing upon these findings, the authors designed an intelligent detection system, namely \"Intelligent Detection System for the Grade of <em>Gastrodia elata</em> Based on MLP Model and FTIR Technology\". This research highlights the potential of machine learning classification models using FTIR technology to accurately detect and distinguish <em>Gastrodia elata</em> grades.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103769"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161051","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
ATR-FTIR as a green tool for rapid identity authentication of Gastrodia elata Blume under the influence of multi-biological variability
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103766
Zhiyi Ji , Honggao Liu , Jieqing Li , Yuanzhong Wang
{"title":"ATR-FTIR as a green tool for rapid identity authentication of Gastrodia elata Blume under the influence of multi-biological variability","authors":"Zhiyi Ji ,&nbsp;Honggao Liu ,&nbsp;Jieqing Li ,&nbsp;Yuanzhong Wang","doi":"10.1016/j.vibspec.2024.103766","DOIUrl":"10.1016/j.vibspec.2024.103766","url":null,"abstract":"<div><div>Rapid authentication of labelling information for medicinal and edible plants interfered by multiple biological variability (species, origin, growth pattern, etc.) has always been an important challenge for market supervision and management as well as consumers purchase orientation. <em>Gastrodia elata</em> Blume (<em>G.elata</em>) is used both as a food and as an herbal medicine for the treatment of migraine, hyperglycaemia and epilepsy. The advantages of Attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy, which is a practical, fast and reliable spectroscopic technique used for solid samples, can be combined with chemometric models allows for fast confirmation of the desired label under the influence of different factors. A total of 344 <em>G.elata</em> samples from five geographic origins, three growth patterns and four species were discriminatively analyzed using ATR-FTIR spectra combined with the Orthogonal partial least squares discriminant analysis (OPLS-DA) model and Support Vector Machine (SVM) model. Spectra were preprocessed using S-G, FD, SD, MSC and SNV and their combinations to eliminate scattering and baseline drift, and the clustering results of PCA showed that S-G+SD preprocessing was the most effective. The models developed all had good accuracy with 97.09–100.00 % and Matthews correlation coefficient (Mcc) values of 0.80–1.00. The linear model PLSR and the nonlinear model SVR were used to predict the weight of dried individuals of <em>G.elata</em> for quality grade information, and the PLSR model with S-G+SD preprocessing could obtain a prediction accuracy of R<sup>2</sup><sub>P</sub> = 0.94 and RPD= 4.19. This study can provide a green and feasible method for the authenticity identification of <em>G.elata</em> labels under the influence of multiple biological variability, which is of great significance for the quality control and rapid detection of medicinal and edible plants in the market.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103766"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161053","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
Real-time monitoring of multiparameter in 1,3-propanediol production process with near-infrared spectroscopy
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103760
Zijian Liang, Chijian Zhang, Liyun Hu, Yunlong Cai, Maolang Deng
{"title":"Real-time monitoring of multiparameter in 1,3-propanediol production process with near-infrared spectroscopy","authors":"Zijian Liang,&nbsp;Chijian Zhang,&nbsp;Liyun Hu,&nbsp;Yunlong Cai,&nbsp;Maolang Deng","doi":"10.1016/j.vibspec.2024.103760","DOIUrl":"10.1016/j.vibspec.2024.103760","url":null,"abstract":"<div><div>1,3-propanediol (1,3-PDO) is a significant product of fermentation, with glycerol serving as the primary substrate in most cases. Bioprocess control based on real-time information of feedstock and main products is crucial for reducing the cost of production. However, rapid quantification of 1,3-PDO and glycerol remains challenging due to their highly similar molecular structures. In this study, the feasibility of near-infrared (NIR) spectroscopy to monitor 1,3-PDO, glycerol, acetate, and butyrate concentrations in the fermentation process using strain <em>Clostridium pasteurianum</em> was evaluated. NIR spectra were acquired through at-line measurement involving sampling and ex-situ analysis or on-line measurement with a fiber optic probe immersed in fermentation broth, integrated with Partial Least Squares (PLS) regression to establish calibration models on a laboratory-scale and pilot-scale. The best PLS regressions of 1,3-PDO, glycerol, acetate, and butyrate with two measurement approaches provided excellent performance, with the root-mean-squared errors of prediction (RMSEP) of 1.656 g/L, 1.502 g/L, 0.746 g/L, and 0.557 g/L in at-line measurement and 1.113 g/L, 1.581 g/L, 0.415 g/L, and 0.526 g/L in on-line measurement. The cross-scale application performance of at-line measurement was evaluated by an external fermentation trial and an acceptable result was achieved. At-line measurement technique represents a superior choice for the optimization of fermentation process since the robustness across varying fermentation scales and its applicability in multiple bioreactors. Thus, a calibration model developed for one bioreactor is likely to be used in other bioreactors, which enables the reduction of modeling costs. On-line measurement technique, owing to its automated operation and frequent data acquisition, enables real-time monitoring and precise control of the fermentation process, thereby reducing cost and improving production efficiency.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103760"},"PeriodicalIF":2.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160972","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
Research on vehicle-mounted measurement of NO2 based on cavity ring-down spectroscopy 基于腔衰荡光谱的车载二氧化氮测量研究
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-28 DOI: 10.1016/j.vibspec.2024.103752
Dehao Li , Dan Wang , Yunfei Gao , Jun Duan , Zhiyan Li , Hao Chen , Yuanyuan Qian
{"title":"Research on vehicle-mounted measurement of NO2 based on cavity ring-down spectroscopy","authors":"Dehao Li ,&nbsp;Dan Wang ,&nbsp;Yunfei Gao ,&nbsp;Jun Duan ,&nbsp;Zhiyan Li ,&nbsp;Hao Chen ,&nbsp;Yuanyuan Qian","doi":"10.1016/j.vibspec.2024.103752","DOIUrl":"10.1016/j.vibspec.2024.103752","url":null,"abstract":"<div><div>Nitrogen dioxide (NO<sub>2</sub>) is a significant atmospheric pollutant with notable impacts on the environment and human health. The measurement of NO<sub>2</sub> concentration is crucial for gas phase analysis in atmospheric chemistry, assessment of regional pollution levels, and improvement of data management systems. In this paper, a highly sensitive cavity ring-down spectroscopy (CRDS) technique has been used to measure the concentration of NO<sub>2</sub>. The CRDS system utilizes a diode laser and high reflectivity mirrors (over 99.99 %) at 405 nm, achieving a minimum detection limit of 43 ppt (1σ, 40 s) and 92 ppt (1σ, 10 s) as determined by Allan variance. In order to improve the measurement accuracy and stability, the Kalman filtering has been used to process the background ring-down time and ring-down time, and the minimum detection limit can be increased by about 2.06 times to 45 ppt (1σ, 10 s), while preserving temporal response and reducing noise. Under the condition of atmospheric NO<sub>2</sub> measurement, a comparative experiment was carried out in Hefei with the CEAS system. The linear fitting slope was <span><math><mrow><mn>1.033</mn><mo>±</mo><mn>0.017</mn></mrow></math></span>, and the correlation coefficient reached about 92 %. The CRDS device was integrated for vehicle-mounted measurements of NO<sub>2</sub> concentrations in suburban, urban, and industrial areas of Maanshan City. The experimental result has demonstrated that this system can achieve high-precision, high-sensitivity, and stable measurements of NO<sub>2</sub>.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103752"},"PeriodicalIF":2.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756899","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
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