ORIGINAL RESEARCH
Physicochemically Motivated Decomposition
for Long-Sequence Urban O3 Forecasting:
A Cross-Method Comparison
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1
Department of Environmental Science and Engineering, Sichuan University, Chengdu, 610065, China
2
College of Carbon Neutrality Future Technology, Sichuan University, Chengdu, 610065, China
Submission date: 2026-01-30
Final revision date: 2026-03-18
Acceptance date: 2026-04-07
Online publication date: 2026-10-28
Corresponding author
Xinyi Liu
Department of Environmental Science and Engineering, Sichuan University, Chengdu, 610065, China
KEYWORDS
TOPICS
ABSTRACT
Surface ozone (O3) forms via nonlinear chemistry and is highly non-stationary, complicating 168-h
forecasts. Many models omit key physical drivers, mix time scales, and degrade quickly with lead time.
We propose a decomposition-ensemble framework that fuses surface observations with NWP predictors
(e.g., solar radiation, PBL height). To prevent data leakage, decomposition (STL, GAM, CEEMDAN,
VMD) was performed exclusively on the training and validation data to isolate the annual, diurnal, and
residual components. We then train LSTM and Transformer models on each component using both direct
and incremental (ΔY) learning. Across Beijing, Shanghai, Guangzhou, and Chengdu, decomposition
lowers the error bound and curbs horizon-wise error growth. Among the tested strategies, VMD (K = 2)
and period-based merging (for CEEMDAN) robustly isolate the 24-h diurnal mode, limit cross-scale
leakage, and provide the best balance of separability, interpretability, and forecast skill. The results
further reveal pronounced heterogeneity in optimal model architectures across temporal scales
and city-specific regimes, indicating that a single universal model is insufficient to jointly optimize
short-term accuracy and long-term stability. Overall, this study provides a scenario-adaptive forecasting
paradigm that offers practical guidance for O3 pollution early warning and decision support.
CONFLICT OF INTEREST
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
REFERENCES (56)
1.
LIU H., MI X., LI Y. Smart multi-step deep learning model for wind speed forecasting based on variational mode decomposition, singular spectrum analysis, LSTM network and ELM. Energy Conversion and Management, 159, 54, 2018.
2.
SHOJAEE BARJOEE S., FAROKHI H., ABADI S., SEDGHI S. Investigation of morphological and mineralogy characteristics of dust around the lead and zinc mine in Mehdiabad, Yazd, Iran, Using the SEM and XRD analyzes. Journal of Air Pollution and Health, 5 (2), 121, 2020.
3.
SHOJAEE BARJOEE S., NIKBAKHT M., MALVERDI E., ABADI Z., NAGHDI M. Modeling the Consequences of Benzene Leakage from Tank using ALOHA in Tar Refining Industrial of Kerman, Iran. Pollution, 7 (1), 217, 2021.
4.
QIU Y., FENG J., ZHANG Z., ZHAO X., LI Z., MA Z., LIU R., ZHU J. Regional aerosol forecasts based on deep learning and numerical weather prediction. npj Climate Atmospheric Science, 6 (1), 71, 2023.
5.
SHOJAEE BARJOEE S., RODIONOV V., BABKIN R., TUMANOV M., SHOJAEE B. A fuzzy set-based hybrid SWARA-CoCoSo-William Fine framework for safety risk assessment in a ceramic granule preparation unit. Proceedings of the Indian National Science Academy, 2025.
6.
PANDE C.B., KUSHWAHA N.L., ALAWI O.A., SAMMEN S.S., SIDEK L.M., YASEEN Z.M., PAL S.C., KATIPOGLU O.M. Daily scale air quality index forecasting using bidirectional recurrent neural networks: Case study of Delhi, India. Environmental Pollution, 351, 124040, 2024.
7.
CHE J., HU K., XIA W., XU Y., LI Y. Short-term air quality prediction using point and interval deep learning systems coupled with multi-factor decomposition and data-driven tree compression. Applied Soft Computing, 166, 112191, 2024.
8.
SALMAN A.K., CHOI Y., SINGH D., KAYASTHA S.G., DIMRI R., PARK J. Temporal CNN-based 72-h ozone forecasting in South Korea: Explainability and uncertainty quantification. Atmospheric Environment, 343, 120987, 2025.
9.
MU L., BI S., DING X., XU Y. Transformer-based ozone multivariate prediction considering interpretable and priori knowledge: A case study of Beijing, China. Journal of Environmental Management, 366, 121883, 2024.
10.
ZAINI N.A., EAN L.W., AHMED A.N., ABDUL MALEK M., CHOW M.F. PM2.5 forecasting for an urban area based on deep learning and decomposition method. Scientific Reports, 12 (1), 17565, 2022.
11.
JIN X.-B., YANG N.-X., WANG X.-Y., BAI Y.-T., SU T.-L., KONG J.-L. Deep Hybrid Model Based on EMD with Classification by Frequency Characteristics for Long-Term Air Quality Prediction. Mathematics, 8 (2), 214, 2020.
12.
HUANG M.-L., CHAMNISAMPAN N., KE Y.-R. A Deep Learning Model Integrating EEMD and GRU for Air Quality Index Forecasting. Atmosphere, 16 (9), 1095, 2025.
13.
NIU C., NIU Z., QU Z., WEI L., LI Y. Research and Application of the Mode Decomposition-Recombination Technique Based on Sample-Fuzzy Entropy and K-Means for Air Pollution Forecasting. Frontiers in Environmental Science, 10, 941405, 2022.
14.
WANG K., YANG T., KONG S., LI M. Air quality index prediction through TimeGAN data recovery and PSO-optimized VMD-deep learning framework. Applied Soft Computing, 170, 112626, 2025.
15.
YIN H., JIN D., HONG H., MOON J., GU Y. H. IAQ-STL-ML: A novel indoor air quality prediction pipeline using meta-learning framework with STL decomposition. Environmental Technology & Innovation, 38, 104107, 2025.
16.
WU Q., LIN H. Daily urban air quality index forecasting based on variational mode decomposition, sample entropy and LSTM neural network. Sustainable Cities and Society, 50, 101657, 2019.
17.
ZHAO L., LI Z., QU L. A novel machine learning-based artificial intelligence method for predicting the air pollution index PM2.5. Journal of Cleaner Production, 468, 143042, 2024.
18.
ZENG A., CHEN M., ZHANG L., XU Q. Are transformers effective for time series forecasting? Proceedings of the AAAI Conference on Artificial Intelligence, 37 (9), 11121, 2023.
19.
SHOJAEE BARJOEE S., REZAEI N., ABADI S., MALVERDI E., NIKBAKHT M., NAGHDI M. Multivariate and Statistical Approaches for the Source Apportionment and Evaluation of Trace Elements Pollution at Mining Areas (Case study: Mehdi Abad Pb/Zn mine). Advances in Environmental Technology, 6 (1), 19, 2020.
20.
CHINA NATIONAL ENVIRONMENTAL MONITORING CENTRE. China National Environmental Monitoring Centre Official Website. 2025/10/1. Available online:
https://www.cnemc.cn/ (Accessed in 2025/10/1).
21.
NATIONAL CENTERS FOR ENVIRONMENTAL PREDICTION. NCEP GFS 0.25 Degree Global Forecast Grids Historical Archive. Available online:
https://rda.ucar.edu/datasets/... (Accessed in 2025/10/1).
22.
LIU X., PU X., LU C., ZHANG H., LI T., GRIENEISEN M. L., LI J., MA N., YAN C., ZHAN Y., YANG F. Interpretable regional meteorological feature extraction enhances deep learning for extended 120-h PM2.5 forecasting. Journal of Cleaner Production, 483, 144287, 2024.
23.
ZHANG A., FU T.M., FENG X., GUO J., LIU C., CHEN J., MO J., ZHANG X., WANG X., WU W., HOU Y., YANG H., LU C. Deep learning‐based ensemble forecasts and predictability assessments for surface ozone pollution. Geophysical Research Letters, 50 (8), e2022GL102611, 2023.
24.
CLEVELAND R.B., CLEVELAND W.S., MCRAE J.E., TERPENNING I. STL: A seasonal-trend decomposition. Journal of Official Statistics, 6 (1), 3, 1990.
25.
HASTIE T., TIBSHIRANI R. Generalized additive models. Statistical Science, 1 (3), 297, 1986.
26.
RILLING G., FLANDRIN P., GONCALVES P. On empirical mode decomposition and its algorithms. Proceedings of the IEEE-EURASIP Workshop on Nonlinear Signal and Image Processing (NSIP 2003), 2003.
27.
RICHMAN J.S., MOORMAN J.R. Physiological time-series analysis using approximate entropy and sample entropy. American Journal of Physiology-Heart and Circulatory Physiology, 278 (6), H2039, 2000.
28.
YOUNGWORTH R.N., GALLAGHER B.B., STAMPER B.L. An overview of power spectral density (PSD) calculations. Optical Manufacturing and Testing VI, 5869, 2005.
29.
DRAGOMIRETSKIY K., ZOSSO D. Variational mode decomposition. IEEE Transactions on Signal Processing, 62 (3), 531, 2013.
30.
AKIBA T., SANO S., YANASE T., OHTA T., KOYAMA M. Optuna: A Next-Generation Hyperparameter Optimization Framework. Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining, 2623, 2019.
31.
SHOJAEE BARJOEE S., AZIZI M., KOUHKAN M., ALIPOURFARD I., BAYAT A., SHAHBAZ Y.H., BADIEEFAR A., LATIF M.T. The Impacts and Analysis of Individual and Social Risks of the Stochastic Emission of Benzene from Floating-Roof Tanks Using Response Surface Analysis and MPACT Model. Archives of Environmental Contamination and Toxicology, 84 (3), 347, 2023.
32.
HUANG N.E., SHEN Z., LONG S.R., WU M.C., SHIH H.H., ZHENG Q., YEN N.-C., TUNG C.C., LIU H.H. The empirical mode decomposition and the Hilbert spectrum for nonlinear and non-stationary time series analysis. Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 454 (1971), 903, 1998.
33.
CHEN W., WANG Z., XIE H., YU W. Characterization of surface EMG signal based on fuzzy entropy. IEEE Transactions on Neural Systems Rehabilitation Engineering, 15 (2), 266, 2007.
34.
JÁNOSI I.M., MÜLLER R. Empirical mode decomposition and correlation properties of long daily ozone records. Physical Review E-Statistical, Nonlinear, Soft Matter Physics, 71 (5), 056126, 2005.
35.
ZHANG G.P. Time series forecasting using a hybrid ARIMA and neural network model. Neurocomputing, 50, 159, 2003.
36.
CHEN B., YANG X., XU J. Spatio-temporal variation and influencing factors of ozone pollution in Beijing. Atmosphere, 13 (2), 359, 2022.
37.
KOURENTZES N., PETROPOULOS F., TRAPERO J.R. Improving forecasting by estimating time series structural components across multiple frequencies. International Journal of Forecasting, 30 (2), 291, 2014.
38.
ULLAH S., CHEN X., HAN H., WU J., DONG J., LIU R., DING W., LIU M., LI Q., QI H., HUANG Y., YU P.L. A novel hybrid ensemble approach for wind speed forecasting with dual-stage decomposition strategy using optimized GRU and transformer models. Energy, 329, 136739, 2025.
39.
SHOJAEE BARJOEE S., GENDLER S. Sustainable illumination: Experimental and simulation analysis of illumination for workers wellbeing in the workplace. Heliyon, 10 (24), e40745, 2024.
40.
WILLMOTT C.J. On the validation of models. Physical Geography, 2 (2), 184, 1981.
41.
CHEN Z., CHEN D., ZHAO C., KWAN M.-P., CAI J., ZHUANG Y., ZHAO B., WANG X., CHEN B., YANG J., LI B., HE B., GAO B., WANG K., XU B. Influence of meteorological conditions on PM2.5 concentrations across China: A review of methodology and mechanism. Environment International, 139, 105558, 2020.
42.
NING G., WANG S., MA M., NI C., SHANG Z., WANG J., LI J. Characteristics of air pollution in different zones of Sichuan Basin, China. Science of the Total Environment, 612, 975, 2018.
43.
LI L., CHEN C., HUANG C., HUANG H., ZHANG G., WANG Y., WANG H., LOU S., QIAO L., ZHOU M., CHEN M.H., CHEN D.G., FU J.S., JANG C.J Process analysis of regional ozone formation over the Yangtze River Delta, China using the Community Multi-scale Air Quality modeling system. Atmospheric Chemistry Physics, 12 (22), 10971, 2012.
44.
LI L., QIAN J., OU C.-Q., ZHOU Y.-X., GUO C., GUO Y. Spatial and temporal analysis of Air Pollution Index and its timescale-dependent relationship with meteorological factors in Guangzhou, China, 2001-2011. Environmental Pollution, 190, 75, 2014.
45.
LIU Z., CHENG M., LI Z., HUANG Z., LIU Q., XIE Y., CHEN E. Adaptive normalization for non-stationary time series forecasting: A temporal slice perspective. Advances in Neural Information Processing Systems, 36, 14273, 2023.
46.
WOLPERT D.H., MACREADY W.G. No free lunch theorems for optimization. IEEE Transactions on Evolutionary Computation, 1 (1), 67, 1997.
47.
BEN TAIEB S., BONTEMPI G., ATIYA A.F., SORJAMAA A. A review and comparison of strategies for multi-step ahead time series forecasting based on the NN5 forecasting competition. Expert Systems with Applications, 39 (8), 7067, 2012.
48.
NIU M., WANG Y., SUN S., LI Y. A novel hybrid decomposition-and-ensemble model based on CEEMD and GWO for short-term PM2.5 concentration forecasting. Atmospheric Environment, 134, 168, 2016.
49.
HE K., ZHANG X., REN S., SUN J. Deep Residual Learning for Image Recognition. 2016 IEEE Conference on Computer Vision and Pattern Recognition (CVPR), 770, 2016.
50.
THEODOSIOU M. Forecasting monthly and quarterly time series using STL decomposition. International Journal of Forecasting, 27 (4), 1178, 2011.
51.
CERQUEIRA V., TORGO L., MOZETIČ I. Evaluating time series forecasting models: An empirical study on performance estimation methods. Machine Learning, 109 (11), 1997, 2020.
52.
ARMSTRONG J.S., COLLOPY F. Error measures for generalizing about forecasting methods: Empirical comparisons. International Journal of Forecasting, 8 (1), 69, 1992.
53.
WANG T., XUE L., BRIMBLECOMBE P., LAM Y.F., LI L., ZHANG L. Ozone pollution in China: A review of concentrations, meteorological influences, chemical precursors, and effects. Science of the Total Environment, 575, 1582, 2017.
54.
ZHAO S., YU Y., YIN D., QIN D., HE J., DONG L. Spatial patterns and temporal variations of six criteria air pollutants during 2015 to 2017 in the city clusters of Sichuan Basin, China. Science of the Total Environment, 624, 540, 2018.
55.
WOLPERT D.H. The lack of a priori distinctions between learning algorithms. Neural Computation, 8 (7), 1341, 1996.
56.
REN Y., SUGANTHAN P.N., SRIKANTH N. A comparative study of empirical mode decomposition-based short-term wind speed forecasting methods. IEEE Transactions on Sustainable Energy, 6 (1), 236, 2014.