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parallel factor analysis for multidimensional decomposition of functional near-infrared spectroscopy data

NEUROPHOTONICS 2022年第4期9卷 45004页

作者： Husser, Alejandra Caron-Desrochers, Laura Tremblay, Julie Vannasing, Phetsamone Martinez-Montes, Eduardo Gallagher, Anne St Justine Univ Hosp Neurodev Opt Imaging Lab LIONlab Res Ctr Montreal PQ Canada Univ Montreal Dept Psychol Montreal PQ Canada Cuban Neurosci Ctr CNEURO Havana Cuba

Significance: Current techniques for data analysis in functional near-infrared spectroscopy (fNIRS), such as artifact correction, do not allow to integrate the information originating from both wavelengths, considering only temporal and spatial dimensions of the signal's structure. parallel factor analysis (PARAFAC) has previously been validated as a multidimensional decomposition technique in other neuroimaging fields. Aim: We aimed to introduce and validate the use of PARAFAC for the analysis of fNIRS data, which is inherently multidimensional (time, space, and wavelength). Approach: We used data acquired in 17 healthy adults during a verbal fluency task to compare the efficacy of PARAFAC for motion artifact correction to traditional two-dimensional decomposition techniques, i.e., target principal (tPCA) and independent component analysis (ICA). Correction performance was further evaluated under controlled conditions with simulated artifacts and hemodynamic response functions. Results: PARAFAC achieved significantly higher improvement in data quality as compared to tPCA and ICA. Correction in several simulated signals further validated its use and promoted it as a robust method independent of the artifact's characteristics. Conclusions: This study describes the first implementation of PARAFAC in fNIRS and provides validation for its use to correct artifacts. PARAFAC is a promising data-driven alternative for multidimensional data analyses in fNIRS and this study paves the way for further applications. (c) The Authors. Published by SPIE under a Creative Commons Attribution 4.0 International License. Distribution or reproduction of this work in whole or in part requires full attribution of the original publication, including its DOI.

关键词： near-infrared spectroscopy multidimensional decomposition parallel factor analysis canonical decomposition artifact correction language paradigm

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Three-dimensional spectrochromatographic determination of chlorogenic acid in Melampyrum stenophyllum Boiss. extracts by parallel factor analysis

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PHYTOCHEMICAL analysis 2025年第1期36卷 279-288页

作者： Ertekin, Zehra Ceren Koroglu, Aysegul Dinc, Erdal Ankara Univ Fac Pharm Dept Analyt Chem TR-06560 Yenimahalle Ankara Turkiye Hacettepe Univ Fac Pharm Dept Pharmaceut Bot Yenimahalle Turkiye

Introduction:Co-elution is a common challenge in phytochemical chromatography. Full chromatographic separation often requires extensive optimization, long analysis times, and excessive solvent use. A viable alternative could be mathematical elution of analytes using three-dimensional decomposition. Objectives:This study aimed to develop a method to determine chlorogenic acid in Melampyrum stenophyllum Boiss. extracts without complete chromatographic separation, to validate the method, and to cross-validate assay results against a classical ultra-performance liquid chromatography (UPLC) method. Methodology:Ultra-performance liquid chromatography-photodiode array (UPLC-PDA) spectrochromatograms were arranged into a three-way data cube with dimensions of time, wavelength, and sample and then decomposed using parallel factor analysis to reveal chromatographic, spectral, and concentration profiles. The chromatographic and spectral profiles were used to identify chlorogenic acid in overlapping signals. The relative concentration profile was used to quantify it in the plant extract. The assay results were statistically compared with those from an in-house classical UPLC method. Results:Chlorogenic acid was co-eluted at 1.45 min and quantified as 16.11 mg per gram dry weight of Melampyrum stenophyllum extracts (SD = 0.28), despite significant interference in a 4-min runtime. The analytical validity was confirmed by recovery calculations from standard solutions and standard addition samples (RSD < 2%), and the t-test resulted in a p-value of 0.09 (alpha = 0.05), indicating no significant difference between the results obtained from mathematical elution and chromatographic separation. Conclusion:Chlorogenic acid was quantified from plant material accurately despite the co-elution. Validation and cross-validation results support the method's applicability.

关键词： chemometrics chlorogenic acid co-elution natural products parallel factor analysis UPLC

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Qualitative and Quantitative analysis of Three-Dimensional Fluorescence Spectra by Improved parallel factor analysis with Internal Standard Sample Embedding

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JOURNAL OF FLUORESCENCE 2025年第5期35卷 3649-3666页

作者： Liu, Hubin Zhang, Li Cai, Guimin Zhang, Zhixiang Li, Jiachen Zhao, Longlian Li, Junhui China Agr Univ Coll Informat & Elect Engn Beijing Peoples R China Shanghai Lengguang Technol Co Ltd Shanghai Peoples R China

The strategy of parallel factor analysis, combined with the internal standard method, has been increasingly applied to the qualitative and quantitative analysis of three-dimensional fluorescence spectra of unknown mixed fluorophores. Nevertheless, the disparity in the number of fluorophores included in the internal standard sample set and the number included in test samples may impact the qualitative and quantitative outcomes of parallel factor analysis. In this work, we systematically established the framework of the parallel factor analysis with internal standard sample embedding (ISSE-PARAFAC) strategy. We applied this framework to six datasets representing two scenarios and a real dataset and conducted a detailed discussion on the effects of the disparity between the number of fluorophores in the internal standard sample set and the number in the test set on both qualitative and quantitative results. Additionally, we introduced an enhancement to PARAFAC by aggregating fluorophores with similar emission wavelengths, corresponding to the peaks of emission loadings (spectra) obtained from PARAFAC, as a single fluorophore. This aggregation aimed to mitigate the strong correlation between similar fluorophores. The results imply that the presence of irrelevant fluorophores in the internal standard sample set, whether increased or decreased, does not significantly affect the qualitative and quantitative analysis of target fluorophores in the test set. Moreover, we demonstrated that the improved parallel factor analysis with internal standard sample embedding not only fully decomposes the uncorrelated mixed fluorophores for qualitative analysis but also allows the established linear concentration model for fluorescent components to predict the corresponding fluorophore concentration of test samples, enabling quantitative analysis at the ppm level (mg/L).

关键词： Three-dimensional fluorescence Internal standard sample embedding parallel factor analysis Qualitative Quantitative

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Regularization of parallel factor analysis (PARAFAC): A New Approach to Determining Groups of Fluorophores in Fluorescence Spectra of Natural Waters

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JOURNAL OF APPLIED SPECTROSCOPY 2024年第5期91卷 1065-1071页

作者： Krylov, I. N. Erina, O. N. Drozdova, A. N. Seliverstova, I. V. Labutin, T. A. Lomonosov Moscow State Univ Moscow Russia Russian Acad Sci P P Shirshov Inst Oceanol Moscow Russia

parallel factor analysis (PARAFAC) is widely used in relation to fluorescence excitation/emission spectra to track the movement of water masses and to study seasonal changes in the composition and content of dissolved organic matter. The stage of selecting the number of components is one of the most difficult when using factor analysis. The widely used method of analyzing loads when splitting the original set into halves in many cases does not allow a determination of the best model because of the closeness of their statistical estimates. Because the use of regularization with a penalty for the sum of parameter modules tends to lead to sparse solutions in which some of the coefficients are equal to zero, the use of this approach allows one to select those variables that carry useful information. A procedure is proposed for selecting the number of components when performing parallel factor analysis of fluorescence spectra using a penalty for the 1- and 2-norms of the solution.

关键词： molecular fluorescence three-dimensional excitation emission spectra seasonal variability of dissolved organic matter parallel factor analysis regularization

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Study on the cadmium and copper binding characteristics of dissolved organic matter released from human-feces-biochar (HFDOM) using parallel factor analysis (PARAFAC) and two-dimensional correlation spectroscopy (2D-COS)

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ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH 2023年第16期30卷 46900-46912页

作者： Chen, Ke Yang, Yanmei Zhao, Hong Jiang, Jinyuan Chinese Res Inst Environm Sci Res Ctr Environm Pollut Control Technol 8 Wai Da Yang Fang Beijing 100012 Peoples R China Chongqing Jiaotong Univ Sch River & Ocean Engn Chongqing 400074 Peoples R China

The benefits of applying manure directly compared to carbonized applications are controversial, and the impact of dissolved organic matter (DOM) released from human feces-based biochar (HFDOM) on the soil environment is not yet known. Comparing the properties of the HFDOM at different pyrolysis temperatures and its binding properties to heavy metals (HMs) can provide some valuable information for the application of human manure-based biochar for soil amendment or HM remediation in soils. The result of EEM-PARAFAC shows that HFDOM contains four components. A comparison of the maximum fluorescence intensity of HFDOM bound to HMs at different pyrolysis temperatures indicates that high pyrolysis temperatures reduce the amount of HFDOM. Upon comparative analysis of 2D-SFS-COS maps, cadmium (Cd(II)) preferentially binds to humic substances and fulvic-like substances at different pyrolysis temperatures (280 degrees C, 380 degrees C), respectively, while copper (Cu(II)) preferentially complexes with fulvic-like substances in both cases. The 2D-FTIR-COS graphs with different pyrolysis temperatures (280 degrees C, 380 degrees C) are observed, and Cd(II) binds preferentially to the C-H stretching (peak 3030 cm(-1)) of olefins, the C-O stretching vibration, and the O-H bending vibration (peak 1231 cm(-1)) of carboxyl groups, respectively, while Cu(II) binds predominantly to the C-O stretching of alcohols, ethers, and esters (peak 1084 cm(-1)), the C = O stretch of the carboxylic acid (peak 1590 cm(-1)), respectively. The variability of these findings suggests that the pyrolysis temperature exerts a significant influence on the functional groups in HFDOM. Furthermore, the complexation stability constant between Cu(II) and the components decreases as the pyrolysis temperature increases, probably because the pyrolysis temperature changes the content of HFDOM and the distribution of functional groups, but the assessment of the influence still needs to be further investigated.

关键词： Human-feces-biochar Dissolved organic matter parallel factor analysis Two-dimensional correlation spectroscopy

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Tracing the variation of dissolved organic matter in the two-stage anoxic/aerobic process treating swine wastewater using fluorescence excitation-emission matrix with parallel factor analysis

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ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH 2023年第20期30卷 58663-58673页

作者： Liu, Jingjing Gao, Jinliang Zhong, Zhenxing Cheng, Yayun Zhang, Beiping Harbin Inst Technol Sch Environm Harbin 150090 Peoples R China Wuhan Text Univ Coll Environm Engn Wuhan 430200 Peoples R China Huazhong Univ Sci & Technol Sch Environm Sci & Engn Wuhan 430074 Peoples R China Harbin Inst Technol Sch Elect & Informat Engn Harbin 150091 Peoples R China

Swine wastewater has become one of the main agricultural pollution sources. Quantitative characterization of dissolved organic matter (DOM) is often used in various water bodies, but there are few studies on DOM analysis of swine wastewater. In this study, swine wastewater was treated by a step-feed two-stage anoxic/aerobic (SF-A/O/A/O) process. By using parallel factor (PARAFAC) analysis of fluorescence excitation-emission matrix (EEM), the main components of swine wastewater were aromatic protein-like substances (C1), tryptophan-like substances (C2), fulvic acid-like/humic-like substances (C3) and humic-like substances (C4). Protein-like substances were degraded significantly, while humic-like substances were difficult to be utilized by microorganisms. Fluorescence spectral indexes showed that the characteristics of endogenous input and humus were enhanced. Moreover, several significant correlations between DOM components, fluorescence spectral indexes and water quality indexes were observed. These findings help to understand the biochemical role and the impact of DOM in water quality monitoring and control of swine wastewater.

关键词： Dissolved organic matter Swine wastewater Excitation-emission matrix parallel factor analysis Spectral indexes Water quality monitoring

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parallel factor analysis with 3DEEMS of Dissolved Organic Matter from Deep Porous Medium Reservoirs in the City of Kaifeng

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WATER 2023年第4期15卷 677-677页

作者： Qiao, Weifang Wang, Xinyi Henan Polytech Univ Sch Surveying & Land Informat Engn Jiaozuo 454000 Peoples R China Collaborat Innovat Ctr Coal Work Safety & Clean Hi Jiaozuo 454000 Peoples R China Inst Energy & Chem Ind China Pingmei Shenma Grp Pingdingshan 467000 Peoples R China Henan Polytech Univ Sch Resources & Environm Jiaozuo 454000 Peoples R China

The deep geothermal water found within Kaifeng City, Henan province, China, is mainly contained within a loose-pore geothermal reservoir in the Minghuazhen Formation (Neogene Period). To understand the role and composition of Dissolved Organic Matter (DOM) in geothermal water, water samples collected from 13 geothermal wells at different depths were studied using three-dimensional (3D) excitation-emission matrix-parallel factor (EEM-PARAFAC) analysis. Fluorescent components were analyzed according to depth, and DOM in geothermal water between 800 m and 1600 m was classified. The results show that the fluorescence index (FI), biological index (BIX), and humification index (HIX) of DOM differ among geothermal water from different thermal reservoirs. Based on these three indices, the humification degree of DOM in deep geothermal water in Kaifeng City is low and is mainly derived from an endogenous source, which is closely related to microbial activities in thermal reservoirs. The fluorescent components of DOM in geothermal water from depths less than 1200 m are mainly tryptophan, tyrosine, and fulvic acid-like. The fluorescent components of DOM in geothermal water from depths greater than 1200 m are more complex, with tryptophan, tyrosine, humic acid, and fulvic acid-like components. Therefore, the characteristics of DOM composition in the geothermal water from different reservoirs in Kaifeng can also be used to infer and explain that the quality of deep geothermal water has not been affected by human activities, and there is no obvious hydraulic connection between the geothermal water of each thermal reservoir.

关键词： geothermal water dissolved organic matter three-dimensional fluorescence spectroscopy parallel factor analysis

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Characterising the interactions between Cu(II) and fulvic acid subcomponents using differential fluorescence spectroscopy combined with parallel factor analysis

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ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH 2022年第59期29卷 88925-88937页

作者： Huang, Nannan Zhang, Jin Zhao, Chen Li, Siyang Lu, Zhen Chinese Res Inst Environm Sci State Key Lab Environm Criteria & Risk Assessment Beijing 10012 Peoples R China Shanghai Univ Sch Environm & Chem Engn Shanghai 200444 Peoples R China Changzhou Univ Sch Environm & Safety Engn Changzhou 213164 Peoples R China

Fulvic acid (FA) consists of various organic compounds that interact with metals in the aquatic environment. Interactions between subcomponents (FA(3), FA(5), FA(7), FA(9) and FA(13)) of FA and Cu(II) were investigated using fluorescence quenching titration by coupling differential fluorescence spectroscopy (DFS) and parallel factor analysis (PARAFAC). The material fluorescence intensities derived from FA subcomponents decreased with Cu(II) concentration increase, and stronger quenching was experienced at low Cu(II) concentrations. Humic-like materials of FA(3) and protein-like materials of FA(9) have relatively higher presence of carboxylic groups with greater molecular polarity, and preferential interaction of Cu(II) occurs. Fluorescence DFSs can be successfully broken down into five components as follows: fulvic-like components of a major compound containing carboxylic-like and phenolic-like groups, fulvic-like components of a major compound containing groups of other components, humic-like components of a major compound containing carboxylic-like and phenolic-like groups, humic-like components of a major compound containing carboxylic-like groups, and protein-like components. The fulvic-like components of a major compound containing carboxylic-like and phenolic-like groups exhibited stronger quenching with Cu(II) in five FA subcomponents. Static quenching is the dominant mechanism for the binding of Cu(II) by the FA subcomponent. The log K of quenching constants fitted using the modified Ryan-Weber equation (R-2 = 0.9368-0.9985) ranged from 4.32 to 6.14 for five components derived from FA subcomponents. Subcomponents that were eluted earlier exhibited stronger binding affinity with Cu(II).

关键词： Fluorescence titration Differential fluorescence spectroscopy parallel factor analysis Fulvic acid subcomponents

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Impact of Hill Fires on Dissolved Organic Matter in Watersheds of Karst Areas Based on Three-Dimensional Fluorescence-parallel factor analysis

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WATER 2024年第10期16卷 1346页

作者： Shi, Kangming Zhao, Huarong Ren, Zikang Guilin Univ Technol Coll Environm Sci & Engn Guilin 541006 Peoples R China Guilin Univ Technol Collaborat Innovat Ctr Water Pollut Control & Wate Guilin 541006 Peoples R China Guilin Univ Technol Guangxi Key Lab Theory & Technol Environm Pollut C Guilin 541006 Peoples R China

Hill fires have the potential to influence dissolved organic matter (DOM) in water bodies, yet fewer studies have investigated the effects of hill fires on DOM within watersheds in karst areas. In this study, we employed the three-dimensional fluorescence-parallel factor analysis (EEM-PARAFAC) method to analyze the DOM fluorescence peaks, component compositions, fluorescence indices, and sources within the water body of the Yuanteng River sub-basin, which was impacted by the hill fire, serving as our primary research focus. The results indicate the presence of three primary fluorescent fractions in the water body of the Yuanteng River: C1, resembling humic acid (fulvic acid);C2, consisting of biopolymers and microbial by-products;and C3, containing proteins such as tyrosine and tryptophan. The Yuanteng River exhibited elevated levels of humus-like substances, diminished concentrations of protein-like substances, and demonstrated higher biogenic, freshness, and humification indices compared to unaffected water samples, reflecting the impact of the hill fire. Elevated levels of exogenous humic acid-like inputs into the waters of the Yuanteng River, along with exogenous inputs of DOM, were primarily influenced by stable, high-molecular-weight organic matter. Additionally, agricultural effluent, domestic sewage, and anthropogenic activities contributed to these inputs to a lesser degree. The impacts of endogenous inputs are mainly related to the restoration of ecosystems. The occurrence of hill fires has significantly influenced the composition of dissolved organic matter in the waters of the Yuanteng River. A comprehensive analysis of the impacts of hill fires on dissolved organic matter in water bodies can serve as a valuable reference for characterizing DOM in the water bodies of the Yuanteng River. Furthermore, it can inform strategies for environmental protection, facilitate the traceability of pollutants in water bodies, and contribute to environmental and ecologi

关键词： hill fire three-dimensional fluorescence spectroscopy parallel factor analysis fluorescence indices dissolved organic matter

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Evaluation of secondary effluent organic matter removal by an in-series forward osmosis-ultrafiltration hybrid process using parallel factor analysis with self-organizing maps

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CHEMICAL ENGINEERING JOURNAL 2023年第1期464卷

作者： Nam, Seong-Nam Jo, Kyungkeun Kim, Sewoon Jun, Byung-Moon Jang, Min Park, Chang Min Han, Jonghun Heo, Jiyong Yoon, Yeomin Univ South Carolina Dept Civil & Environm Engn 300 Main St Columbia SC 29208 USA Korea Army Acad Yeongcheon Mil Environm Res Ctr 495 Hoguk Ro Yeongcheon Si 38900 Gyeongsangbuk D South Korea Univ Iowa Dept Civil & Environm Engn Iowa City IA 52242 USA Korea Atom Energy Res Inst KAERI Radwaste Management Ctr 111 Daedeok Daero 989beon Gil Daejeon 34057 South Korea Kwangwoon Univ Dept Environm Engn 20 Kwangwoon Ro Seoul 01897 South Korea Kyungpook Natl Univ Dept Environm Engn 80 Daehak Ro Daegu 41566 South Korea Ewha Womans Univ Dept Environm Sci & Engn 52 Ewhayeodae Gil Seoul 03760 South Korea

This study explores removal of effluent organic matter (EfOM) from secondary municipal wastewater effluent by a custom-devised in-series forward osmosis-ultrafiltration (FO-UF) hybrid system in which naturally-driven os-motic pressure, induced by the concentration difference between the feed solution and the draw solution, is a sole driving force for post UF filtration. Water flux and reverse salt flux are greatly affected by concentration and type of draw solution as well as different FO membrane configurations of the active layer facing feed solution (AL-FS) and the active layer facing draw solution (AL-DS). Maximum fluorescence intensity values obtained from parallel factor analysis (PARAFAC) revealed that the FO-UF hybrid process removes EfOM up to 97% of initial con-centration over 2 h experimentation, owing to 6-8% of additional removal by post UF membrane. PARAFAC and self-organizing maps (SOM) modeling revealed that humic-like substances are removed preferentially over protein-like and smaller-sized organics in both AL-FS and AL-DS modes. However, in AL-DS mode, fouling, possibly due to humic-like substances, followed by deteriorating water quality, is observed earlier than in AL-FS mode. During the FO-UF processes, overall properties of EfOM in feed solution are shifted to hydrophilic and smaller-sized organic matter. This work provides a concept of pump-less FO-UF hybrid filtration and demon-strates the proposed system as a feasible option for EfOM removal in water reuse. As the first of its kind, the incorporation of PARAFAC with SOM modeling in FO process gives an insight into the fouling and transport of EfOM in the AL-FS and AL-DS modes.

关键词： Effluent organic matter Forward osmosis Machine learning parallel factor analysis Self-organizing map

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