Birenboim Matan, Brikenstein Nimrod, Kenigsbuch David, Shimshoni Jakob A
Department of Food Science, Institute for Postharvest and Food Sciences, Agricultural Research Organization, Volcani Center, P.O. Box 15159, 7505101, Rishon LeZion, Israel.
Department of Plant Science, The Robert H Smith Faculty of Agriculture, Food and Environment, The Hebrew University, 7610001, Rehovot, Israel.
Anal Bioanal Chem. 2025 Feb;417(4):747-760. doi: 10.1007/s00216-024-05685-z. Epub 2024 Dec 9.
Aquaphotomics is an approach that describes the water-light interactions in aqueous solutions or biological systems and retrieves information about the nature of the underlying water-related interactions. We evaluated the water spectral pattern (WASP) and water matrix structure of freshly harvested cannabis inflorescence from seven different chemovars using near-infrared (NIR) spectral data coupled with chemometric models. Six activated water bands-1342, 1364, 1384, 1412, 1440, and 1462 nm, occurred consistently in all of the spectrum exploration steps as well as in the partial least squares-discriminant analysis (PLS-DA) steps. However, according to major class and chemovar aquagram values, the largest spectral variation was associated with the following bands: 1412, 1364, 1374, 1384, 1488, and 1512 nm. A strong positive correlation between 1364, 1374, and 1384 nm aquagram values and a strong negative correlation between 1412 and 1512 nm aquagram values were observed through all aquagram analysis steps. These water activated bands were found to serve as good discriminators and classifiers according to either major class or chemovar. Furthermore, significant differences in the water matrix structure of different cannabis chemovars were observed, with the highest variations associated with the presence of free water molecules, small molecule solvation shells, extent of strongly bound water, and the number of hydrogen bonds per water molecule. Minor cannabinoids and terpenes such as cannabigerolic acid and (-)-guaiol displayed relatively high correlations with these bands. The results of this study suggest that the most accurate way to explore the cannabis inflorescence water matrix spectral pattern is by chemovars and not by major classes.
水光谱组学是一种描述水溶液或生物系统中水与光相互作用，并获取有关潜在水相关相互作用本质信息的方法。我们使用近红外（NIR）光谱数据结合化学计量学模型，评估了来自七个不同化学变种的新鲜收获大麻花序的水光谱模式（WASP）和水基质结构。六个活化水带——1342、1364、1384、1412、1440和1462纳米，在所有光谱探索步骤以及偏最小二乘判别分析（PLS-DA）步骤中均一致出现。然而，根据主要类别和化学变种水谱值，最大的光谱变化与以下波段相关：1412、1364、1374、1384、1488和1512纳米。在所有水谱分析步骤中，观察到1364、1374和1384纳米水谱值之间存在强正相关，1412和1512纳米水谱值之间存在强负相关。这些水活化带被发现可作为根据主要类别或化学变种的良好判别器和分类器。此外，观察到不同大麻化学变种的水基质结构存在显著差异，最大的变化与自由水分子的存在、小分子溶剂化壳、强结合水的程度以及每个水分子的氢键数量有关。次要大麻素和萜类化合物，如大麻二酚酸和（-）-愈创木醇，与这些波段显示出相对较高的相关性。这项研究的结果表明，探索大麻花序水基质光谱模式的最准确方法是根据化学变种，而不是主要类别。
