PLS-regression: a basic tool of chemometrics

• Synthetic spectral libraries for Raman model calibration

  2025 Analytical and Bioanalytical Chemistry article Chemistry Spectroscopy and Chemometric Analyses Open access cited by 1 patent

  3

  citations
• Multivariate calibration transfer between ATR-FTIR and NIR spectrometers: Electronic cigarette refill fluids case study

  2025 Microchemical Journal article Chemistry Spectroscopy and Chemometric Analyses

  2

  citations
• Application of Machine Learning in Nanotoxicology: A Critical Review and Perspective

  2024 Environmental Science & Technology article Materials Science Machine Learning in Materials Science Open access

  32

  citations
• Enhancing wheat crop physiology monitoring through spectroscopic analysis of stomatal conductance dynamics

  2024 Remote Sensing of Environment article Environmental Science Remote Sensing in Agriculture Open access

  14

  citations
• A systematic review of spatial disaggregation methods for climate action planning

  2024 Energy and AI review Economics, Econometrics and Finance Spatial and Panel Data Analysis Open access

  8

  citations
• SERS characterization of biochemical changes associated with biodesulfurization of dibenzothiophene using Gordonia sp. HS126-4N

  2024 Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy article Engineering Catalysis and Hydrodesulfurization Studies

  4

  citations
• The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge

  2024 SLAS DISCOVERY article Computer Science Computational Drug Discovery Methods Open access

  21

  citations
• Análise de Dados de Metabolômica em Produtos Naturais: uma Revisão-Tutorial

  2023 Revista Virtual de Química article Biochemistry, Genetics and Molecular Biology Metabolomics and Mass Spectrometry Studies Open access

  1

  citations
• openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge

  2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  0

  citations
• Mapping foliar photosynthetic capacity in sub-tropical and tropical forests with UAS-based imaging spectroscopy: Scaling from leaf to canopy

  2023 Remote Sensing of Environment article Environmental Science Remote Sensing in Agriculture Open access

  36

  citations
• What is the best spectroscopic method for simultaneous analysis of organic acids and (poly)saccharides in biological matrices: Example of Aloe vera extracts?

  2023 Talanta Open article Chemistry Spectroscopy and Chemometric Analyses Open access

  8

  citations
• Assessing the capabilities of 2D fluorescence monitoring in microtiter plates with data-driven modeling for secondary substrate limitation experiments of Hansenula polymorpha

  2023 Journal of Biological Engineering article Chemistry Spectroscopy and Chemometric Analyses Open access

  3

  citations
• A Regression Perspective on Generalized Distance Covariance and the Hilbert–Schmidt Independence Criterion

  2022 Statistical Science article Mathematics Statistical Methods and Inference

  16

  citations
• Data Analysis Strategies in CE–MS for Metabolomics

  2022 other Biochemistry, Genetics and Molecular Biology Metabolomics and Mass Spectrometry Studies

  1

  citations
• Modelling the octanol-air partition coefficient of aromatic pollutants based on the solvation free energy and the dimer effect

  2022 Chemosphere article Environmental Science Toxic Organic Pollutants Impact Open access

  6

  citations
• Online 2D Fluorescence Monitoring in Microtiter Plates Allows Prediction of Cultivation Parameters and Considerable Reduction in Sampling Efforts for Parallel Cultivations of Hansenula polymorpha

  2022 Bioengineering article Chemistry Spectroscopy and Chemometric Analyses Open access

  10

  citations
• Investigation of the elution behavior of dissociating itaconic acid on a hydrophobic polymeric adsorbent using in-line Raman spectroscopy

  2022 Journal of Chromatography A article Chemistry Analytical Chemistry and Chromatography

  10

  citations
• PyPEF—An Integrated Framework for Data-Driven Protein Engineering

  2021 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  39

  citations
• Inline Raman Spectroscopy and Indirect Hard Modeling for Concentration Monitoring of Dissociated Acid Species

  2020 Applied Spectroscopy article Chemistry Spectroscopy and Chemometric Analyses Open access

  18

  citations

19 results