A novel approach for discovering correlations between elemental and molecular composition using laser-based...

Area of Science:

• Environmental Science
• Analytical Chemistry
• Marine Biology

Background:

• Modern analytical techniques generate multidimensional data requiring advanced processing.
• Zooplankton organisms accumulate lithium for unknown reasons.
• Chemometric techniques, such as multi-block algorithms, are essential for analyzing complex spectral data.

Purpose of the Study:

• To investigate the elemental and molecular composition of zooplankton using LIBS and Raman spectroscopy.
• To explore correlations between elemental and molecular profiles in zooplankton.
• To evaluate the effectiveness of various chemometric algorithms for spectral data processing and fusion.

Main Methods:

• Analysis of 29 zooplankton samples (crustaceans, arrow worms, sea snails) using Laser-Induced Breakdown Spectroscopy (LIBS) and Raman spectroscopy.
• Application of chemometric algorithms: Principal Component Analysis (PCA), Non-negative Matrix Factorization (NMF), Consensus PCA (CPCA), and Analysis of Common Components and Specific Weights (ComDim).
• Data fusion techniques to integrate LIBS and Raman spectral information.

Main Results:

• LIBS spectra demonstrated higher sensitivity to taxonomic differences compared to Raman spectra.
• Significant correlations were found between lithium (Li) concentration and elements like potassium (K), and molecular compounds such as carotenoids and tryptophan.
• Fatty acid ratios and the amino acid valine were associated with Li accumulation, particularly in lighter biological tissues.

Conclusions:

• The combination of LIBS and Raman spectroscopy, coupled with advanced chemometric analysis, provides a comprehensive method for studying environmental samples.
• This integrated approach successfully identified relationships between elemental and molecular compositions in zooplankton, shedding light on lithium accumulation.
• The study highlights the utility of spectral data fusion for understanding complex biological and environmental interactions.