Aquaphotomics is a novel scientific discipline involving the study of water and aqueous systems. Using light-water interaction, it aims to extract information about the structure of water, composed of many different water molecular conformations using their absorbance bands. In aquaphotomics analysis, specific water structures (presented as water absorbance patterns) are related to their resulting functions in the aqueous systems studied, thereby building an aquaphotome—a database of water absorbance bands and patterns correlating specific water structures to their specific functions. Light-water interaction spectroscopic methods produce complex multidimensional spectral data, which require data processing and analysis to extract hidden information about the structure of water presented by its absorbance bands. The process of extracting information from water spectra in aquaphotomics requires a field–specific approach. It starts with an appropriate experimental design and execution to ensure high-quality spectral signals, followed by a multitude of spectral analysis, preprocessing and chemometrics methods to remove unwanted influences and extract water absorbance spectral pattern related to the perturbation of interest through the identification of activated water absorbance bands found among the common, consistently repeating and highly influential variables in all analytical models. The objective of this paper is to introduce the field of aquaphotomics and describe aquaphotomics multivariate analysis methodology developed during the last decade. Through a worked-out example of analysis of potassium chloride solutions supported by similar approaches from the existing aquaphotomics literature, the provided instruction should give enough information about aquaphotomics analysis i.e. to design and perform the experiment and data analysis as well as to represent water absorbance spectral pattern using various forms of aquagrams—specifically designed aquaphotomics graphs. The explained methodology is derived from analysis of near infrared spectral data of aqueous systems and will offer a useful and new tool for extracting data from informationally rich water spectra in any region. It is the hope of the authors that with this new tool at the disposal of scientists and chemometricians, pharmaceutical and biomedical spectroscopy will substantially progress beyond its state-of-the-art applications.

Aquaphotomics is a young scientific discipline based on innovative knowledge of water molecular network, which as an intrinsic part of every aqueous system is being shaped by all of its components and the properties of the environment. With a high capacity for hydrogen bonding, water molecules are extremely sensitive to any changes the system undergoes. In highly aqueous systems—especially biological—water is the most abundant molecule. Minute changes in system elements or surroundings affect multitude of water molecules, causing rearrangements of water molecular network. Using light of various frequencies as a probe, the specifics of water structure can be extracted from the water spectrum, indirectly providing information about all the internal and external elements influencing the system. The water spectral pattern hence becomes an integrative descriptor of the system state. Aquaphotomics and the new knowledge of water originated from the field of near infrared spectroscopy. This technique resulted in significant findings about water structure-function relationships in various systems contributing to a better understanding of basic life phenomena. From this foundation, aquaphotomics started integration with other disciplines into systematized science from which a variety of applications ensued. This review will present the basics of this emerging science and its technological potential.

Automated quality control could have a substantial economic impact on the dairy industry. At present, monitoring of yogurt production is performed by sampling for microbiological and physicochemical measurements. In this study, Near-Infrared Spectroscopy (NIRS) is proposed for non-invasive automated control of yogurt production and better understanding of lactic acid bacteria (LAB) fermentation. UHT (ultra-high temperature) sterilized milk was inoculated with Bulgarian yogurt and placed into a quartz cuvette (1 mm pathlength) and test-tubes. Yogurt absorbance spectra (830–2500 nm) were acquired every 15 min, and pH, in the respective test-tubes, was measured every 30 min, during 8 h of fermentation. Spectral data showed substantial baseline and slope changes with acidification. These variations corresponded to respective features of the microbiological growth curve showing water structural changes, protein denaturation, and coagulation of milk. Moving Window Principal Component Analysis (MWPCA) was applied in the spectral range of 954–1880 nm to detect absorbance bands where most variations in the loading curves were caused by LAB fermentation. Characteristic wavelength regions related to the observed physical and multiple chemical changes were identified. The results proved that NIRS is a valuable tool for real-time monitoring and better understanding of the yogurt fermentation process.

Haberlea rhodopensisis a resurrection plant with an extremely high desiccation tolerance. Even after long periods of almost full desiccation, its physiological functions are recovered shortly upon re-watering. In order to identify physiological strategies which contribute to its remarkable drought stress tolerance we used near infrared spectroscopy to investigate the state of water in the leaves of this plant and compared it to its relative, non-resurrection plant speciesDeinostigma eberhardtii. Here we show, using a novel aquaphotomics spectral analysis, thatH.rhodopensisperforms a dynamic regulation of water molecular structure during dehydration directed at drastic decrease of free water molecules, increase of water molecules with 4 hydrogen bonds, and a massive accumulation of water dimers in the full desiccation stage. Our findings suggest that changes in water structure mirror the changes in major metabolites and antioxidants which together constitute a robust defense system underlying the desiccation tolerance of the resurrection plant, while the water dimer may hold special importance for the “drying without dying” ability.

Currently, the water quality assessment is based on determination of a range of physico-chemical, and microbiological parameters, which is costly, time-consuming and requires multiple tests. Aquaphotomics strategy for water monitoring is based on the principle that the spectra of water are sensitive to all the chemical and physical perturbations, and as such reflect the state of water. In this study, aquaphotomics approach was applied on the near infrared spectra of water samples which underwent different filtration treatments performed by a commercially available water treatment system intended for the household use. The applicability of this approach was demonstrated using difference spectra, multivariate classification analysis and by visualizing the water spectral pattern in aquagrams. The results consistently showed that water samples produced by different filtration treatments have distinctive spectral patterns which characterize the state of water molecular network, and can be used for identification of the respective treatment, tracking efficiency of the treatment and monitoring the performance of water treatment systems.

Fresh-cut leafy vegetables are one of the most perishable products because they readily deteriorate in quality even during cold storage and have a relatively short shelf life. Since these products are in high demand, methods for rigorous quality control and estimation of freshness that are rapid and non-destructive would be highly desirable. The objective of the present research was to develop a rapid, non-destructive near-infrared spectroscopy (NIRS)-based method for the evaluation of changes during cold storage of lettuce using an aquaphotomics approach to monitor the water molecular structure in lettuce leaves. The reference measurements showed that after 6 days of dark, cold storage, the weight and water activity of lettuce leaves decreased and β-carotene decreased, while chlorophylls slightly increased. Aquaphotomics characterization showed large differences in the lettuce leaves’ spectra depending on their growth zone. Difference spectra, principal component analysis (PCA) and linear discriminant analysis (LDA) confirmed the differences in the inner and outer leaves and revealed that spectra change as a function of storage time. Partial least squares regression (PLSR) allowed the prediction of the time spent in storage with a coefficient of determination of R² = 0.80 and standard error of RMSE = 0.77 days for inner, and R² = 0.86 and RMSE = 0.66 days for outer leaves, respectively. The following water absorbance bands were found to provide the most information in the spectra: 1348, 1360, 1373, 1385, 1391, 1410, 1416, 1422, 1441, 1447, 1453, 1466, 1472, 1490, 1503, 1515, 1521, 1534 and 1571 nm. They were further used as water matrix coordinates (WAMACs) to define the water spectral patterns (WASPs) of lettuce leaves. The WASPs of leaves served to succinctly describe the state of lettuces during storage. The changes in WASPs during storage reveled moisture loss, damage to cell walls and expulsion of intracellular water, as well as loss of free and weakly hydrogen-bonded water, all leading to a loss of juiciness. The WASPs also showed that damage stimulated the defense mechanisms and production of vitamin C. The leaves at the end of the storage period were characterized by water strongly bound to collapsed structural elements of leaf tissues, mainly cellulose, leading to a loss of firmness that was more pronounced in the outer leaves. All of this information was reflected in the changes of absorbance in the identified WAMACs, showing that the water molecular structure of lettuce leaves accurately reflects the state of the lettuce during storage and that WASPs can be used as a multidimensional biomarker to monitor changes during storage.