{"title":"Reconstructing spectral shapes with GAN models: A data-driven approach for high-resolution spectra from low-resolution spectrometers","authors":"Min-Hsu Tai, Cheng-Che Hsu","doi":"10.1016/j.chemolab.2025.105333","DOIUrl":null,"url":null,"abstract":"<div><div>This study presents the development of a generative adversarial network (GAN) to generate high-resolution (HR) spectra from low-resolution (LR) spectra. Plasma emissions with second positive system of nitrogen are used for demonstration. Specair™ is used to generate HR and LR spectra pairs as the training data covering the range of rotational temperatures (T<sub>rot</sub>) and vibrational temperatures (T<sub>vib</sub>) ranging from 300 to 1200 K and 2000 to 6500 K, respectively. Optical emission spectra from low-pressure and atmospheric-pressure plasmas are used as the testing data to show the feasibility of the model for generating HR spectra with spectra acquired using LR spectrometers. Feature matching is used during the training stage to tackle the instability issues. The distributions of the discriminator scores are used as an initial criterion to monitor the training procedure. The results show a weighted coefficient of determination (<span><math><mrow><msup><mover><mi>R</mi><mo>‾</mo></mover><mn>2</mn></msup></mrow></math></span>) greater than 0.9999 between the simulated and generated HR spectra. The fitting errors for T<sub>rot</sub> and T<sub>vib</sub> between generated HR spectra and experimental HR spectra acquired from an HR spectrometer are mostly below 5 %. The results indicate that this GAN serves as an efficient approach to obtain HR spectra when HR spectrometers are not available.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"258 ","pages":"Article 105333"},"PeriodicalIF":3.7000,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925000188","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
摘要
本研究介绍了生成对抗网络(GAN)的开发情况,该网络可从低分辨率(LR)光谱生成高分辨率(HR)光谱。等离子体发射的第二正氮系统被用于演示。使用 Specair™ 生成 HR 和 LR 光谱对作为训练数据,涵盖的旋转温度 (Trot) 和振动温度 (Tvib) 范围分别为 300 至 1200 K 和 2000 至 6500 K。低压和大气压等离子体的光学发射光谱被用作测试数据,以显示该模型利用 LR 光谱仪获取的光谱生成 HR 光谱的可行性。在训练阶段使用特征匹配来解决不稳定性问题。判别分数的分布被用作监测训练过程的初始标准。结果显示,模拟和生成的 HR 光谱之间的加权判定系数 (R‾2) 大于 0.9999。生成的心率频谱与从心率频谱仪获取的实验心率频谱之间的 Trot 和 Tvib 拟合误差大多低于 5%。结果表明,在没有 HR 光谱仪的情况下,该 GAN 是获取 HR 光谱的有效方法。
Reconstructing spectral shapes with GAN models: A data-driven approach for high-resolution spectra from low-resolution spectrometers
This study presents the development of a generative adversarial network (GAN) to generate high-resolution (HR) spectra from low-resolution (LR) spectra. Plasma emissions with second positive system of nitrogen are used for demonstration. Specair™ is used to generate HR and LR spectra pairs as the training data covering the range of rotational temperatures (Trot) and vibrational temperatures (Tvib) ranging from 300 to 1200 K and 2000 to 6500 K, respectively. Optical emission spectra from low-pressure and atmospheric-pressure plasmas are used as the testing data to show the feasibility of the model for generating HR spectra with spectra acquired using LR spectrometers. Feature matching is used during the training stage to tackle the instability issues. The distributions of the discriminator scores are used as an initial criterion to monitor the training procedure. The results show a weighted coefficient of determination () greater than 0.9999 between the simulated and generated HR spectra. The fitting errors for Trot and Tvib between generated HR spectra and experimental HR spectra acquired from an HR spectrometer are mostly below 5 %. The results indicate that this GAN serves as an efficient approach to obtain HR spectra when HR spectrometers are not available.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.