Feng Zhang, Yang Yang, Dingyue Lian, Lin Li, Suping Zhao, Chaobo Chen
{"title":"一种基于加权惩罚最小二乘法的非敏感区域基线自动校正方法","authors":"Feng Zhang, Yang Yang, Dingyue Lian, Lin Li, Suping Zhao, Chaobo Chen","doi":"10.1016/j.vibspec.2025.103806","DOIUrl":null,"url":null,"abstract":"<div><div>Baseline drift is a key problem in spectral analysis. The resolution of the baseline drift problem sets the stage for future spectral analyses. The baseline correction algorithm previously proposed by scholars may result in inaccurate correction in the presence of spectral overlap peak areas and noise interference, and they all have one or more parameters that need to be optimized by the user. Therefore, an Automatic baseline correction algorithm based on reweighted penalised least squares method for non-sensitive areas(NasPLS) was proposed. First, according to the High solution Transmission Molecular Absorption Database (HITRAN) and actual measurements of hydrocarbon gases, several non-sensitive areas appeared between 400 and 4000 wavenumbers. Then, based on the root mean square error(RMSE) values of the original baseline and the fitted baseline in the non-sensitive areas, the minimum RMSE is found to adapt to updating the smoothing parameters and select the optimal <span><math><mi>λ</mi></math></span>. Finally, the proposed NasPLS method was validated using simulated data and actual measured spectra of methane and ethane, the NasPLS achieves precise baseline correction in the presence of noise interference in simulated data. The results of experimental measurements show that the proposed method can accurately perform baseline corrections in complex situations.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"138 ","pages":"Article 103806"},"PeriodicalIF":2.7000,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"An automatic baseline correction method based on reweighted penalised least squares method for non-sensitive areas\",\"authors\":\"Feng Zhang, Yang Yang, Dingyue Lian, Lin Li, Suping Zhao, Chaobo Chen\",\"doi\":\"10.1016/j.vibspec.2025.103806\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Baseline drift is a key problem in spectral analysis. The resolution of the baseline drift problem sets the stage for future spectral analyses. The baseline correction algorithm previously proposed by scholars may result in inaccurate correction in the presence of spectral overlap peak areas and noise interference, and they all have one or more parameters that need to be optimized by the user. Therefore, an Automatic baseline correction algorithm based on reweighted penalised least squares method for non-sensitive areas(NasPLS) was proposed. First, according to the High solution Transmission Molecular Absorption Database (HITRAN) and actual measurements of hydrocarbon gases, several non-sensitive areas appeared between 400 and 4000 wavenumbers. Then, based on the root mean square error(RMSE) values of the original baseline and the fitted baseline in the non-sensitive areas, the minimum RMSE is found to adapt to updating the smoothing parameters and select the optimal <span><math><mi>λ</mi></math></span>. Finally, the proposed NasPLS method was validated using simulated data and actual measured spectra of methane and ethane, the NasPLS achieves precise baseline correction in the presence of noise interference in simulated data. The results of experimental measurements show that the proposed method can accurately perform baseline corrections in complex situations.</div></div>\",\"PeriodicalId\":23656,\"journal\":{\"name\":\"Vibrational Spectroscopy\",\"volume\":\"138 \",\"pages\":\"Article 103806\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2025-04-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vibrational Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0924203125000402\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vibrational Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0924203125000402","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
An automatic baseline correction method based on reweighted penalised least squares method for non-sensitive areas
Baseline drift is a key problem in spectral analysis. The resolution of the baseline drift problem sets the stage for future spectral analyses. The baseline correction algorithm previously proposed by scholars may result in inaccurate correction in the presence of spectral overlap peak areas and noise interference, and they all have one or more parameters that need to be optimized by the user. Therefore, an Automatic baseline correction algorithm based on reweighted penalised least squares method for non-sensitive areas(NasPLS) was proposed. First, according to the High solution Transmission Molecular Absorption Database (HITRAN) and actual measurements of hydrocarbon gases, several non-sensitive areas appeared between 400 and 4000 wavenumbers. Then, based on the root mean square error(RMSE) values of the original baseline and the fitted baseline in the non-sensitive areas, the minimum RMSE is found to adapt to updating the smoothing parameters and select the optimal . Finally, the proposed NasPLS method was validated using simulated data and actual measured spectra of methane and ethane, the NasPLS achieves precise baseline correction in the presence of noise interference in simulated data. The results of experimental measurements show that the proposed method can accurately perform baseline corrections in complex situations.
期刊介绍:
Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation.
The topics covered by the journal include:
Sampling techniques,
Vibrational spectroscopy coupled with separation techniques,
Instrumentation (Fourier transform, conventional and laser based),
Data manipulation,
Spectra-structure correlation and group frequencies.
The application areas covered include:
Analytical chemistry,
Bio-organic and bio-inorganic chemistry,
Organic chemistry,
Inorganic chemistry,
Catalysis,
Environmental science,
Industrial chemistry,
Materials science,
Physical chemistry,
Polymer science,
Process control,
Specialized problem solving.