Untargeted approaches have been extensively introduced and successfully applied across various research fields. These achievements can be due to significant advances in instrumentation in the recent years, which have substantially increased the volume of information that can be extracted from analytical measurements. Untargeted approach attempts to apply a comprehensive analysis of all measurable analytes in a sample, without any prior knowledge on the sample’s composition.
On the one hand, this approach offers the possibility of effectively characterizing high-value food products or capturing a wide range of emerging pollutants within environmental samples. On the other hand, it implies the need to employ chemometric analysis. The huge amount of data generated by untargeted approaches is full of valuable information, but it requires accurate processing. This processing is critical to effectively manage chemical datasets, optimize analytical methods, develop classification/discrimination techniques, and identify relevant biomarkers.
In this context, the use of chemometric tools is of utmost importance and represents a successful strategy to achieve various goals. It is undeniably valuable in the identification of outliers, biomarker selection, and in the development of classification, calibration and quality control models. However, apart from these types of models, there are other equally significant steps in which chemometric plays a crucial role:
• Pre-processing and interpreting the complex data generated by several analytical methods. Outputs from instrumental techniques may exhibit noise or artifacts that can impact the analysis of outcome. Chemometric techniques are employed for data preprocessing tasks such as background correction, peak alignment, noise reduction, and data normalization. These steps are essential to ensure that the data are in an appropriate form for further analysis.
• Optimization of the analytical method (for example, extraction techniques, instrumental analysis). Multivariate tools are used to improve method performance in terms of sensitivity, specificity, selectivity, limit of detection and for the efficient use of available resources, including time, reagents, samples, instrumentation and sample selection. It is worth noting that the validity of any statistical model, whether univariate or multivariate, depends on the representativeness of the samples on which the model is based.
All these capabilities make the use of chemometrics fundamental when employing untargeted approaches, such as spectroscopic and spectrometric techniques. The choice of the chemometric techniques depends on the specific objectives and the type of the obtained data.
As technology advances, the connection between untargeted strategies and chemometrics has become increasingly intertwined in various scenarios in the food and environmental fields. The proposed Research Topic aims to promote the potential synergy between these approaches, enabling the quality assessment of environmental matrices for sustainable reuse in various contexts or to identify markers to ensure authenticity and traceability of food products. However, it could also highlight the presence of challenges and limitations associated with untargeted methodologies, including aspects such as optimization of analytical methods, data quality and sample preparation. This research encourages the exploration of possible new solutions to overcome these issues.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Chemometrics applied to untargeted strategies
• Food authentication/characterization
• Environmental contaminants
• Chromatography and mass spectrometry
• Multivariate optimization of analytical techniques
Keywords:
Food analysis, environmental science, chemometrics, mass spectrometry, chromatography, spectroscopy, experimental design
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
Untargeted approaches have been extensively introduced and successfully applied across various research fields. These achievements can be due to significant advances in instrumentation in the recent years, which have substantially increased the volume of information that can be extracted from analytical measurements. Untargeted approach attempts to apply a comprehensive analysis of all measurable analytes in a sample, without any prior knowledge on the sample’s composition.
On the one hand, this approach offers the possibility of effectively characterizing high-value food products or capturing a wide range of emerging pollutants within environmental samples. On the other hand, it implies the need to employ chemometric analysis. The huge amount of data generated by untargeted approaches is full of valuable information, but it requires accurate processing. This processing is critical to effectively manage chemical datasets, optimize analytical methods, develop classification/discrimination techniques, and identify relevant biomarkers.
In this context, the use of chemometric tools is of utmost importance and represents a successful strategy to achieve various goals. It is undeniably valuable in the identification of outliers, biomarker selection, and in the development of classification, calibration and quality control models. However, apart from these types of models, there are other equally significant steps in which chemometric plays a crucial role:
• Pre-processing and interpreting the complex data generated by several analytical methods. Outputs from instrumental techniques may exhibit noise or artifacts that can impact the analysis of outcome. Chemometric techniques are employed for data preprocessing tasks such as background correction, peak alignment, noise reduction, and data normalization. These steps are essential to ensure that the data are in an appropriate form for further analysis.
• Optimization of the analytical method (for example, extraction techniques, instrumental analysis). Multivariate tools are used to improve method performance in terms of sensitivity, specificity, selectivity, limit of detection and for the efficient use of available resources, including time, reagents, samples, instrumentation and sample selection. It is worth noting that the validity of any statistical model, whether univariate or multivariate, depends on the representativeness of the samples on which the model is based.
All these capabilities make the use of chemometrics fundamental when employing untargeted approaches, such as spectroscopic and spectrometric techniques. The choice of the chemometric techniques depends on the specific objectives and the type of the obtained data.
As technology advances, the connection between untargeted strategies and chemometrics has become increasingly intertwined in various scenarios in the food and environmental fields. The proposed Research Topic aims to promote the potential synergy between these approaches, enabling the quality assessment of environmental matrices for sustainable reuse in various contexts or to identify markers to ensure authenticity and traceability of food products. However, it could also highlight the presence of challenges and limitations associated with untargeted methodologies, including aspects such as optimization of analytical methods, data quality and sample preparation. This research encourages the exploration of possible new solutions to overcome these issues.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Chemometrics applied to untargeted strategies
• Food authentication/characterization
• Environmental contaminants
• Chromatography and mass spectrometry
• Multivariate optimization of analytical techniques
Keywords:
Food analysis, environmental science, chemometrics, mass spectrometry, chromatography, spectroscopy, experimental design
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.