CFM-ID 4.0 - a web server for accurate MS-based metabolite identification.
CFM-ID 4.0 - a web server for accurate MS-based metabolite identification.
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DOI：
10.1093/nar/gkac383
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发表时间：
2022-07-05
影响因子：
14.9
通讯作者：
Wishart, David S.
中科院分区：
文献类型：
--
作者：
Wang, Fei;Allen, Dana;Tian, Siyang;Oler, Eponine;Gautam, Vasuk;Greiner, Russell;Metz, Thomas O.;Wishart, David S.
CFM-ID4.0Web服务器(https://cfmid.wishartlab.com))是一个用于预测、注释和解释小分子串联质量(MS/MS)光谱的在线工具。它是专门为帮助从事代谢组学、暴露组学和分析化学研究的研究人员而设计的。更具体地说，CFM-ID 4.0支持：1)预测小分子在多个碰撞能量(10 eV、20 eV和40 eV)下的电喷雾电离四极杆飞行时间串联质谱图(ESI-QTOF-MS/MS)；2)根据化合物的结构注释ESI-QTOF-MS/MS谱；以及3)识别在一个或多个碰撞能下产生给定ESI-QTOF-MS/MS谱的小分子。CFM-ID 4.0网络服务器利用大幅改进的MS裂解算法、更大的实验和计算机预测的MS/MS光谱数据库以及改进的评分方法，以提供更准确的MS/MS光谱预测和基于MS/MS的化合物鉴定。与早期版本的CFM-ID相比，新版本的MS/MS光谱预测性能在标准(CASMI2016)测试数据集上提高了∼22%，化合物识别精度提高了∼35%。CFM-ID 4.0还具有中性损失功能，允许用户使用CFM-ID的常规MS/MS到化合物鉴定实用程序识别没有匹配的类似或取代基化合物。最后，CFM-ID 4.0网络服务器现在提供了更精细的用户界面，更易于使用，支持分子式识别(从MS/MS数据)，提供更交互的可视数据(包括建议的碎片离子结构)，并显示MS镜像图，用于将预测的MS/MS光谱与观测的MS/MS光谱进行比较。这些改进应该会使CFM-ID 4.0对社区更有用，并应该使小分子识别变得更容易、更快和更准确。CFM-ID 4.0支持的两个主要功能的图解。从化学结构预测MS/MS光谱(上)和从MS/MS光谱预测化学结构(下)。
The CFM-ID 4.0 web server (https://cfmid.wishartlab.com) is an online tool for predicting, annotating and interpreting tandem mass (MS/MS) spectra of small molecules. It is specifically designed to assist researchers pursuing studies in metabolomics, exposomics and analytical chemistry. More specifically, CFM-ID 4.0 supports the: 1) prediction of electrospray ionization quadrupole time-of-flight tandem mass spectra (ESI-QTOF-MS/MS) for small molecules over multiple collision energies (10 eV, 20 eV, and 40 eV); 2) annotation of ESI-QTOF-MS/MS spectra given the structure of the compound; and 3) identification of a small molecule that generated a given ESI-QTOF-MS/MS spectrum at one or more collision energies. The CFM-ID 4.0 web server makes use of a substantially improved MS fragmentation algorithm, a much larger database of experimental and in silico predicted MS/MS spectra and improved scoring methods to offer more accurate MS/MS spectral prediction and MS/MS-based compound identification. Compared to earlier versions of CFM-ID, this new version has an MS/MS spectral prediction performance that is ∼22% better and a compound identification accuracy that is ∼35% better on a standard (CASMI 2016) testing dataset. CFM-ID 4.0 also features a neutral loss function that allows users to identify similar or substituent compounds where no match can be found using CFM-ID’s regular MS/MS-to-compound identification utility. Finally, the CFM-ID 4.0 web server now offers a much more refined user interface that is easier to use, supports molecular formula identification (from MS/MS data), provides more interactively viewable data (including proposed fragment ion structures) and displays MS mirror plots for comparing predicted with observed MS/MS spectra. These improvements should make CFM-ID 4.0 much more useful to the community and should make small molecule identification much easier, faster, and more accurate. Illustration of the two main functions supported by CFM-ID 4.0. Predicting MS/MS spectra from chemical structures (top) and predicting chemical structures from MS/MS spectra (bottom).
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影响因子：
9.8
作者：
Dionisio KL;Phillips K;Price PS;Grulke CM;Williams A;Biryol D;Hong T;Isaacs KK
通讯作者：
Isaacs KK
影响因子：
14.9
作者：
Allen F;Pon A;Wilson M;Greiner R;Wishart D
通讯作者：
Wishart D
DOI：
10.1021/jasms.1c00343
发表时间：
2022-03-02
影响因子：
3.2
作者：
Aisporna A;Benton HP;Chen A;Derks RJE;Galano JM;Giera M;Siuzdak G
通讯作者：
Siuzdak G
DOI：
10.1093/bioinformatics/bty080
发表时间：
2018-06-15
期刊：
Bioinformatics (Oxford, England)
影响因子：
--
作者：
通讯作者：
--
影响因子：
8.6
作者：
Sorokina M;Merseburger P;Rajan K;Yirik MA;Steinbeck C
通讯作者：
Steinbeck C