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BMDMS-NP: A comprehensive ESI-MS/MS spectral library of natural compounds
Phytochemistry ( IF 3.2 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.phytochem.2020.112427 Sangwon Lee 1 , Sungbo Hwang 1 , Myungwon Seo 1 , Ki Beom Shin 1 , Kwang Hoe Kim 2 , Gun Wook Park 2 , Jin Young Kim 2 , Jong Shin Yoo 3 , Kyoung Tai No 1
Phytochemistry ( IF 3.2 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.phytochem.2020.112427 Sangwon Lee 1 , Sungbo Hwang 1 , Myungwon Seo 1 , Ki Beom Shin 1 , Kwang Hoe Kim 2 , Gun Wook Park 2 , Jin Young Kim 2 , Jong Shin Yoo 3 , Kyoung Tai No 1
Affiliation
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The Bioinformatics & Molecular Design Research Center Mass Spectral Library - Natural Products (BMDMS-NP) is a library containing the mass spectra of natural compounds, especially plant specialized metabolites. At present, the library contains the electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra of 2739 plant metabolites that are commercially available. The contents of the library were made comprehensive by incorporating data generated under various experimental conditions for compounds with diverse molecular structures. The structural diversity of the BMDMS-NP data was evaluated using molecular fingerprints, and it was sufficiently exhaustive enough to represent the structures of the natural products commercially available. The MS/MS spectra of each metabolite were obtained with different types/brands of ion traps (tandem-in-time) or combinations of mass analyzers (tandem-in-space) at multiple collision energies. All spectra were measured repeatedly in each environment because variations can occur in spectra, even under the same conditions. Moreover, the probability, separability of searching, and transferability of this spectral library were evaluated against those of MS/MS libraries, namely: NIST17 and MoNA.
中文翻译：
BMDMS-NP：天然化合物的综合 ESI-MS/MS 谱库
生物信息学与分子设计研究中心质谱库 - 天然产物 (BMDMS-NP) 是一个包含天然化合物质谱图的库，尤其是植物专用代谢物。目前，该库包含 2739 种市售植物代谢物的电喷雾电离串联质谱 (ESI-MS/MS) 谱图。通过整合在各种实验条件下生成的具有不同分子结构的化合物的数据，库的内容变得全面。使用分子指纹评估 BMDMS-NP 数据的结构多样性，它足够详尽，足以代表市售天然产品的结构。使用不同类型/品牌的离子阱（时间串联）或质量分析器组合（空间串联）在多个碰撞能量下获得每种代谢物的 MS/MS 谱。所有光谱都在每个环境中重复测量，因为即使在相同条件下，光谱中也会发生变化。此外，该谱库的概率、搜索可分离性和可转移性与 MS/MS 库（即：NIST17 和 MoNA）的概率、可分离性和可转移性进行了评估。
更新日期：2020-09-01
中文翻译：
BMDMS-NP：天然化合物的综合 ESI-MS/MS 谱库
生物信息学与分子设计研究中心质谱库 - 天然产物 (BMDMS-NP) 是一个包含天然化合物质谱图的库，尤其是植物专用代谢物。目前，该库包含 2739 种市售植物代谢物的电喷雾电离串联质谱 (ESI-MS/MS) 谱图。通过整合在各种实验条件下生成的具有不同分子结构的化合物的数据，库的内容变得全面。使用分子指纹评估 BMDMS-NP 数据的结构多样性，它足够详尽，足以代表市售天然产品的结构。使用不同类型/品牌的离子阱（时间串联）或质量分析器组合（空间串联）在多个碰撞能量下获得每种代谢物的 MS/MS 谱。所有光谱都在每个环境中重复测量，因为即使在相同条件下，光谱中也会发生变化。此外，该谱库的概率、搜索可分离性和可转移性与 MS/MS 库（即：NIST17 和 MoNA）的概率、可分离性和可转移性进行了评估。
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