The field of analytical chemistry has been significantly advanced by the availability of state-of-the-art instrumentation, allowing for the development of novel applications in this field. However, in many cases, the direct interpretation of the recorded data is often not straightforward, hence some level of pre-processing is required (e.g., baseline correction, derivatives, normalization, smoothing). These techniques have become a critical first step for the successful analysis of the data recorded, and it is recommended to use them before the application of chemometrics (e.g., classification, calibration development). The aim of this paper is to provide with an overview of the most used pre-processing methods applied to instrumental analytical methods (e.g., spectroscopy, chromatography). Examples of their application in near infrared and UV-VIS spectroscopy as well as in gas chromatography will be also discussed. Overall, this paper provides with a comprehensive understanding of pre-processing techniques in analytical chemistry, highlighting their importance during the analysis and interpretation of data, as well as during the development of accurate and reliable chemometric models.

The aim of this study was to evaluate the ability of a droplet collar accessory attached to a portable near-infrared (NIR) instrument to characterize the artificial contamination of methanol in commercial whisky samples. Unadulterated samples (n = 12) were purchased from local bottle shops where adulterated samples were created by adding methanol (99% pure methanol) at six levels (0.5%, 1%, 2%, 3%, 4% and 5% v/v) to the commercial whisky samples (controls). Samples were analyzed using a drop collar accessory attached to a MicroNIR Onsite instrument (900–1650 nm). Partial least squares (PLS) cross-validation statistics obtained for the prediction of all levels of methanol (from 0 to 5%) addition were considered adequate when the whole adulteration range was used, coefficient of determination in cross-validation (R²_cv: 0.95) and standard error in cross of validation (SECV: 0.35% v/v). The cross-validation statistics were R²_cv: 0.97, SECV: 0.28% v/v after the 0.5% and 1% v/v methanol addition was removed. These results showed the ability of using a new sample presentation attachment to a portable NIR instrument to analyze the adulteration of whisky with methanol. However, the low levels of methanol adulteration (0.5 and 1%) were not well predicted using the NIR method evaluated.

Edible insects are characterized by their low environmental footprint compared with traditional sources of animal and plant proteins. This is due to the high feed conversion efficiency of edible insects. The black soldier fly (Hermetia illucens) larvae (BSFL) are one of the preferred candidates to be used as alternative sources of protein, due to their ability to add value to a wide range of organic and food waste streams. The ability of BSFL to convert organic matter into protein has resulted in a viable and sustainable ingredient to be utilized in animal feed or human food. BSFL have also been considered as key components of the circular economy due to their intrinsic characteristics and properties. The evaluation of the chemical composition, nutritive value, and functional properties of BSFL have been achieved by the utilization of traditional methods of analysis, although most of these procedures do not agree with the requirements of a circular economy due to their intrinsic characteristics (e.g., destructive, energy use, highly reactive reagents, etc.). Therefore, green analytical technologies have been evaluated, of which infrared (IR) spectroscopy has several advantages. This article reviews current and potential applications of IR spectroscopy combined with chemometrics to analyze the proximate composition, functional characteristics, and traceability of BSFL and frass samples.

Near-infrared (NIR) spectroscopy is a rapid, non-destructive analytical tool widely used in the food and agricultural sectors. In this study, two NIR instruments were compared for classifying the addition of microplastics (MPs) to high-moisture-content samples such as vegetables and fruit. Polyethylene (PE), polypropylene (PP), and a mix of polymers (PE + PP) MP were added to mixtures of spinach and banana and scanned using benchtop (Bruker Tango) and portable (MicroNIR) instruments. Both principal component analysis (PCA) and partial least squares (PLS) were used to analyze and interpret the spectra of the samples. Quantitative models were developed to predict the addition of Mix, PP, or PE to spinach and banana samples using PLS regression. The R² _CV and the SECV obtained were 0.88 and 0.44 for the benchtop samples, and 0.54 and 0.67 for the portable instruments, respectively. Two wavenumber regions were also evaluated: 11,520–7500 cm⁻¹ (short to medium wavelengths), and 7500–4200 cm⁻¹ (long wavelengths). The R² _CV and the SECV obtained were 0.88 and 0.46, 0.86 and 0.49, respectively, for the prediction of addition in samples analyzed on the benchtop instrument using short and long wavenumbers, respectively. This study provides new insights into the comparison of two instruments for detecting the addition of MPs in high-moisture samples. The results of this study will ensure that NIR can be utilized not only to measure the quality of these samples but also to monitor MPs.