The development of comprehensive multiphase NMR spectroscopy to understand environmental contamination at the molecular level

该提案旨在开发一个新的核磁共振波谱领域，以直接评估污染物如何以及为什么会被隔离在土壤中，从而难以在环境中修复。这项名为“全面多相”核磁共振的新技术将是新颖的和全球独一无二的。该方法将专门用于研究土壤和沉积物等未改变的多相样品(即含有固体、液体、半固体/凝胶成分的样品)中的分子相互作用。该方法不仅将识别土壤中与污染物结合的成分(即木质素、蛋白质、角质层等)。以及负责这些联系的特定分子键/相互作用/结构域(在土壤和污染物上)，但当与现代原位毒性方法相结合时，提供了一个框架，以评估土壤吸附和生物有效性之间的复杂关系。化学机械抛光核磁共振将在分子水平上提供详细的洞察，这些过程导致污染物被困在土壤基质中，并描述污染物在未改变的(甚至没有干燥的)自然样品中的完整结合环境。因此，它是评估现有和新的补救方法的效率和有效性的有力工具，该项目将提供对当前问题的新的理解，并提供一套新的分子工具，可以评估新的补救策略，例如使用新的表面活性剂或新的微生物菌株进行生物修复。分子信息不仅将确定补救是否有效，还将描述哪些污染物-土壤键/结合保持完好，从而解释为什么特定战略无效。有了关于造成结合的确切土壤成分(例如蛋白质)和污染物方面的知识，使用物理化学预测来选择最有效的释放剂应该相对容易。

The proposal aims to develop a new field of nuclear magnetic resonance (NMR) spectroscopy to directly assess how and why contaminants become sequestered in soils, and thus are hard to remediate in the environment. The new technology termed "Comprehensive Multiphase" NMR (CMP-NMR) will be novel and globally unique. The approach will be developed specifically to study molecular interactions in unaltered multiphase samples (i.e. samples containing solid, liquid, semi-solid/gel components) such as soil and sediments. The approach will not only identify the components in soils to which contaminants bind (i.e. lignin, protein, cuticle etc.) and the specific molecular bonds/interactions/domains (in the soil and on the contaminant) responsible for these associations but when combined with modern in-situ toxicity methods, provides a framework, to assess the complex relationship between soil-sorption and bioavailability. CMP-NMR will provide a detailed insight at the molecular-level of the processes that cause contaminants to be entrapped in the soil matrix and describes the complete binding environment of the contaminant in unaltered (not even dried) natural samples. As such it represents a powerful tool to assess the efficiency and effectively of existing and novel remediation approaches The project will provide a new understanding of current problems as well as providing a new suite of molecular tools that can evaluate new remediation strategies such as the use of new surfactants or new microbial strains for bioremediation. The molecular information will not only identify if the remediation is effective but describes which contaminant-soil bonds/associations remain intact, thus explaining why a specific strategy is not effective. With knowledge as to the exact soil components (for example protein) and facets of the contaminant that cause binding it should be relatively easy using physical-chemical predictions to select the most effective agents for their release.