Correlation and regression are different, but not mutually exclusive, techniques. Roughly, regression is used for prediction (which does not extrapolate beyond the data used in the analysis) whereas correlation is used to determine the degree of association. There situations in which the x variable is not fixed or readily chosen by the experimenter, but instead is a random covariate to the y variable. This paper shows the relationships between the coefficient of determination, the multiple correlation coefficient, the covariance, the correlation coefficient and the coefficient of alienation, for the case of two related variables x and y. It discusses the uses of the correlation coefficient r, either as a way to infer correlation, or to test linearity. A number of graphical examples are provided as well as examples of actual chemical applications. The paper recommends the use of z Fisher transformation instead of r values because r is not normally distributed but z is (at least in approximation). For either correlation or for regression models, the same expressions are valid, although they differ significantly in meaning.

Metabolomics can be significantly influenced by a range of pre-analytical factors, such as sample collection, pre-processing, aliquoting, transport, storage and thawing. This therefore shows the crucial need for standardizing the pre-analytical phase with the aim of minimizing the inter-sample variability driven by these technical issues, as well as for maintaining the metabolic integrity of biological samples to ensure that metabolomic profiles are a direct expression of the in vivo biochemical status. This review article provides an updated literature revision of the most important factors related to sample handling and pre-processing that may affect metabolomics results, particularly focusing on the most commonly investigated biofluids in metabolomics, namely blood plasma/serum and urine. Finally, we also provide some general recommendations and best practices aimed to standardize and accurately report all these pre-analytical aspects in metabolomics research.

The use of advanced chemometrics tools in food authenticity research is crucial for managing the huge amount of data that is generated by applying state-of-the-art analytical methods such as chromatographic, spectroscopic, and non-targeted fingerprinting approaches. Thus, this review article provides description, classification, and comparison of the most important statistical techniques that are commonly employed in food authentication and traceability, including methods for exploratory data analysis, discrimination, and classification, as well as for regression and prediction. This literature revision is not intended to be exhaustive, but rather to provide a general overview to non-expert readers in the use of chemometrics in food science. Overall, the available literature suggests that the selection of the most appropriate statistical technique is dependent on the characteristics of the data matrix, but combining complementary tools is usually needed for properly handling data complexity. In that way, chemometrics has become a powerful ally in facilitating the detection of frauds and ensuring the authenticity and traceability of foods.

Metabolomics based on direct mass spectrometry (MS) analysis, either by direct infusion or flow injection of crude sample extracts, shows a great potential for metabolic fingerprinting because of its high-throughput screening capability, wide metabolite coverage and reduced time of analysis. Considering that numerous metabolic pathways are significantly perturbed during the initiation and progression of diseases, these metabolomic tools can be used to get a deeper understanding about disease pathogenesis and discover potential biomarkers for early diagnosis. In this work, we describe the most common metabolomic platforms used in biomedical research, with special focus on strategies based on direct MS analysis. Then, a comprehensive review on the application of direct MS fingerprinting in clinical issues is provided.