Structure analysis and non-invasive detection of cadmium-phytochelatin2 complexes in plant by deep learning Raman spectrum.

Abstract

Plants synthesize phytochelatins to chelate in vivo toxic heavy metal ions and produce nontoxic complexes for tolerating the stress. Detection of the complexes would simplify the identification of high phytoremediation cultivars, as well as assessment of plant food for safe consumption. Thus, a confocal Raman spectroscopy combined with density functional theory and deep learning was used for characterizing phytochelatin2 (PC 2 ), and Cd-PC 2 mixtures. Results showed the PC 2 chelate Cd 2+ in a 2:1 ratio to produce Cd(PC 2 ) 2 ; Cd-S bonds of the Cd(PC 2 ) 2 have signature Raman vibrations at 305 and 610 cm -1 which are the most distinctive spectral signatures for varieties of Cd-PCs complexes. The PC 2 was used as a natural probe to stabilize the chemical status of Cd, and to enrich and magnify Raman signature of the trace Cd for deep learning models which enabled condition of the Cd(PC 2 ) 2 in pak choi leaf to be visualized, quantified, and classified by directly using raw spectra of the leaf. This study provides a general protocol by using Raman information for structure analysis and non-invasive detection of heavy metal-PCs complexes in plants and provides a novel idea for simplifying identification of high phytoremediation cultivars, as well as assessment of heavy metal related food safeties.

Plant phenotyping relevance

植物葉内のCd-PC複合体をラマン分光と深層学習で非侵襲的に可視化・定量・分類する測定プロトコルが研究の中心であり、植物の重金属ストレス状態を直接推定するため、植物フェノタイピング手法に該当します。

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