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Estuarine water classification using EEM spectroscopy and PARAFAC-SIMCA.

Gregory J Hall1, Jonathan E Kenny

  • 1Department of Chemistry, Tufts University, 62 Talbot Avenue, Medford, MA 02155, United States. ghall@exmail.uscga.edu <ghall@exmail.uscga.edu>

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This study introduces a new forensic tool for enforcing ballast water exchange (BWE) regulations. By analyzing colored dissolved organic matter (CDOM) using PARAFAC-SIMCA, researchers can accurately classify water samples by origin, aiding in aquatic nuisance species prevention.

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Area of Science:

  • Environmental Science
  • Analytical Chemistry
  • Marine Biology

Background:

  • Ballast water exchange (BWE) is crucial for preventing the introduction of nonindigenous aquatic nuisance species in the U.S.
  • Excitation Emission Matrix (EEM) spectroscopy of colored dissolved organic matter (CDOM) offers a potential method for water fingerprinting based on origin.
  • Previous methods like N-way partial least squares with discriminant analysis (NPLS-DA) have been used for classifying water samples.

Purpose of the Study:

  • To develop and evaluate a novel classification method for identifying the port of origin of water samples.
  • To provide a forensic tool for enforcing ballast water exchange regulations.
  • To offer an alternative to NPLS-DA for water sample classification.

Main Methods:

  • Analysis of EEMs from water samples collected from three different U.S. ports.
  • Application of Parallel Factor Analysis (PARAFAC) to decompose EEM signals into chemical components.
  • Coupling PARAFAC with Soft Independent Modeling of Class Analogy (SIMCA) for classification.

Main Results:

  • The PARAFAC-SIMCA coupling demonstrated an effective classification method for water samples.
  • This method achieved a low false positive rate in classifying water by port of origin.
  • PARAFAC-SIMCA allows for the decomposition of EEM signals and removal of interfering fluorescent components before classification.

Conclusions:

  • PARAFAC-SIMCA is a viable and effective alternative to NPLS-DA for classifying water samples based on origin.
  • This technique enhances the forensic capabilities for enforcing ballast water exchange regulations.
  • The ability to remove interfering components improves the reliability and accuracy of water fingerprinting.