Water spectrum of any aqueous system contains information about OH covalent and hydrogen bonds that are highly influenced by the environment and the rest of the molecules in the system. When aquaphotomics is used to analyze the water near infrared (NIR) spectra, the information about the water molecular structure can be obtained as a function of internal and external factors.

The objective of this research is to apply aquaphotomics analysis to evaluate different groundwaters by using their NIR unique spectral pattern, robust to external influences of temperature and humidity, that can potentially be used for water type identification and screening practice. Two groundwaters obtained at different depths and their mixture, differing in mineral content and molecular structure were monitored on a daily basis using portable visible/NIR (vis/NIR) spectrometer during three consecutive years. The spectra were pre-processed by smoothing and multiplicative scatter correction (MSC) to remove noise and baseline effects. Results showed that NIR spectral patterns of groundwater samples were affected by changes in environmental factors – temperature, humidity, time and others. The water absorbance bands which are highly influenced by humidity and temperature in short wavelength NIR region were identified. Their avoidance resulted in obtaining consistent spectral patterns during the entire monitoring period, unique for each groundwater, that can be used as its fingerprint and monitored over time.

Consistency and uniqueness of the spectral pattern for each groundwater provide a potential to use the deviation of spectral pattern as an indicator of changes in the water. These results confirm that vis/NIR spectral pattern can be used as an integrative marker of water status, stable over time, providing the basis for an efficient cost-effective method for monitoring of water functionality.

任何水性系统的水谱都包含有关 OH 共价键和氢键的信息，这些信息受环境和系统中其他分子的高度影响。当水光组学用于分析水的近红外 (NIR) 光谱时，可以获得关于水分子结构的信息，作为内部和外部因素的函数。

本研究的目的是应用水光组学分析来评估不同的地下水，利用其 NIR 独特的光谱模式，对温度和湿度的外部影响具有鲁棒性，可用于水类型识别和筛选实践。连续三年使用便携式可见光/近红外（vis/NIR）光谱仪每天监测在不同深度获得的两种地下水及其混合物，矿物质含量和分子结构不同。通过平滑和乘法散射校正 (MSC) 对光谱进行预处理，以消除噪声和基线效应。结果表明，地下水样品的近红外光谱模式受到环境因素（温度、湿度、时间等）变化的影响。确定了短波近红外区域受湿度和温度影响较大的吸水带。它们的避免导致在整个监测期间获得一致的光谱模式，每个地下水都是独一无二的，可以用作其指纹并随着时间的推移进行监测。

每个地下水的光谱模式的一致性和唯一性提供了使用光谱模式的偏差作为水变化指标的潜力。这些结果证实，可见/近红外光谱模式可以用作水状态的综合标记，随着时间的推移保持稳定，为监测水功能的有效成本效益方法提供了基础。