NPid: an Automatic Approach to Rapid Identification of Known Natural Products in the Crude Extract of Crabapple Based on 2D 1H-13C Heteronuclear Correlation Spectra of the Extract Mixture.,Analytical Chemistry

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NPid: an Automatic Approach to Rapid Identification of Known Natural Products in the Crude Extract of Crabapple Based on 2D 1H-13C Heteronuclear Correlation Spectra of the Extract Mixture.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-07-20 , DOI: 10.1021/acs.analchem.9b05363
Tao Huang _{1,

2} , Pengyu Chen _{1,

2} , Bin Liu _{1,

2} , Xing Li _{1,

2} , Xinqiao Lv ₃ , Kaifeng Hu _{1,

4}

Affiliation

An automatic approach to identification of natural products (NPid) in complex extracts by exploring pure shift HSQC (psHSQC) and H2BC spectra of the mixture is developed, which integrated information on chemical shifts (CS), adjacent relationships (AR) and peak intensities (PI) of ¹H–¹³C groups for identification of candidate natural product in a customized NMR database. A weighted comprehensive score is calculated for each candidate from the values of CS, AR and PI to rate the likelihood of its existence in the complex mixture. Using the crude extract of crabapple (Malus fusca) as an example, a customized NMR database of natural products from plants of the genus Malus was constructed. The performance of NPid was first evaluated using simulated data in four scenarios, that is, for identification of structurally similar natural products, identification of natural products with part of peaks missing in psHSQC due to low concentration, without available adjacent relationship information, or without useful peak intensity information. The false positive and false negative rates of the natural products identified by NPid were estimated by Monte Carlo simulation. It shows that AR and PI can effectively reduce the false positive rate of identification. Proof of concept of the proposed method was elucidated on a model mixture consisting of 10 known natural products. Application of this method was then demonstrated on an authentic sample of crude extract of crabapple and 19 known natural products were successfully identified and confirmed by standard spiking.

中文翻译：

NPid：一种基于提取物混合物的2D 1H-13C异核相关光谱快速鉴定海棠粗提取物中已知天然产物的自动方法。

通过探索混合物的纯位移HSQC（psHSQC）和H2BC光谱，开发了一种自动识别复杂提取物中天然产物（NPid）的方法，该方法整合了有关化学位移（CS），相邻关系（AR）和峰强度的信息（¹ H– ¹³ C组的PI）用于在定制的NMR数据库中鉴定候选天然产物。从CS，AR和PI的值为每个候选项计算加权综合评分，以评估其在复杂混合物中存在的可能性。以海棠（Malus fusca）的粗提物为例，定制了来自Malus属植物的天然产物的NMR数据库建造了。首先在四种情况下使用模拟数据评估NPid的性能，即用于鉴定结构相似的天然产物，鉴定由于浓度低而在psHSQC中缺少部分峰的天然产物，没有可用的邻近关系信息或无用峰值强度信息。NPid鉴定的天然产物的假阳性率和假阴性率通过蒙特卡洛模拟法估算。结果表明，AR和PI可以有效降低识别的假阳性率。在由10种已知天然产物组成的模型混合物中阐明了所提出方法的概念证明。

更新日期：2020-08-18

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