MetaboID: a graphical user interface package for assignment of 1H NMR spectra of bodyfluids and tissues.
MetaboID: a graphical user interface package for assignment of 1H NMR spectra of bodyfluids and tissues.
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DOI：
10.1016/j.jmr.2012.11.008
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发表时间：
2013-01
影响因子：
2.2
通讯作者：
Ramamoorthy, Ayyalusamy
中科院分区：
文献类型：
--
作者：
MacKinnon, Neil;Somashekar, Bagganahalli S.;Tripathi, Pratima;Ge, Wencheng;Rajendiran, Thekkelnaycke M.;Chinnaiyan, Arul M.;Ramamoorthy, Ayyalusamy
Nuclear magnetic resonance based measurements of small molecule mixtures continues to be confronted with the challenge of spectral assignment. While multidimensional experiments are capable of addressing this challenge, the imposed time constraint becomes prohibitive, particularly with the large sample sets commonly encountered in metabolomic studies. Thus, one-dimensional spectral assignment is routinely performed, guided by two-dimensional experiments on a selected sample subset; however, a publicly available graphical interface for aiding in this process is currently unavailable. We have collected spectral information for 360 unique compounds from publicly available databases including chemical shift lists and authentic full resolution spectra, supplemented with spectral information for 25 compounds collected in-house at a proton NMR frequency of 900 MHz. This library serves as the basis for MetaboID, a Matlab-based user interface designed to aid in the one-dimensional spectral assignment process. The tools of MetaboID were built to guide resonance assignment in order of increasing confidence, starting from cursory compound searches based on chemical shift positions to analysis of authentic spike experiments. Together, these tools streamline the often repetitive task of spectral assignment. The overarching goal of the integrated toolbox of MetaboID is to centralize the one dimensional spectral assignment process, from providing access to large chemical shift libraries to providing a straightforward, intuitive means of spectral comparison. Such a toolbox is expected to be attractive to both experienced and new metabolomic researchers as well as general complex mixture analysts.
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影响因子：
14.9
作者：
Wishart DS;Knox C;Guo AC;Eisner R;Young N;Gautam B;Hau DD;Psychogios N;Dong E;Bouatra S;Mandal R;Sinelnikov I;Xia J;Jia L;Cruz JA;Lim E;Sobsey CA;Shrivastava S;Huang P;Liu P;Fang L;Peng J;Fradette R;Cheng D;Tzur D;Clements M;Lewis A;De Souza A;Zuniga A;Dawe M;Xiong Y;Clive D;Greiner R;Nazyrova A;Shaykhutdinov R;Li L;Vogel HJ;Forsythe I
通讯作者：
Forsythe I
HMDB：人类代谢组数据库。
影响因子：
14.9
作者：
Wishart, David S;Tzur, Dan;Knox, Craig;Eisner, Roman;Guo, An Chi;Young, Nelson;Cheng, Dean;Jewell, Kevin;Arndt, David;Sawhney, Summit;Fung, Chris;Nikolai, Lisa;Lewis, Mike;Coutouly, Marie-Aude;Forsythe, Ian;Tang, Peter;Shrivastava, Savita;Jeroncic, Kevin;Stothard, Paul;Amegbey, Godwin;Block, David;Hau, David D;Wagner, James;Miniaci, Jessica;Clements, Melisa;Gebremedhin, Mulu;Guo, Natalie;Zhang, Ying;Duggan, Gavin E;Macinnis, Glen D;Weljie, Alim M;Dowlatabadi, Reza;Bamforth, Fiona;Clive, Derrick;Greiner, Russ;Li, Liang;Marrie, Tom;Sykes, Brian D;Vogel, Hans J;Querengesser, Lori
通讯作者：
Querengesser, Lori
影响因子：
64.8
作者：
Sreekumar, Arun;Poisson, Laila M.;Rajendiran, Thekkelnaycke M.;Khan, Amjad P.;Cao, Qi;Yu, Jindan;Laxman, Bharathi;Mehra, Rohit;Lonigro, Robert J.;Li, Yong;Nyati, Mukesh K.;Ahsan, Aarif;Kalyana-Sundaram, Shanker;Han, Bo;Cao, Xuhong;Byun, Jaeman;Omenn, Gilbert S.;Ghosh, Debashis;Pennathur, Subramaniam;Alexander, Danny C.;Berger, Alvin;Shuster, Jeffrey R.;Wei, John T.;Varambally, Sooryanarayana;Beecher, Christopher;Chinnaiyan, Arul M.
通讯作者：
Chinnaiyan, Arul M.
影响因子：
14.9
作者：
Ulrich EL;Akutsu H;Doreleijers JF;Harano Y;Ioannidis YE;Lin J;Livny M;Mading S;Maziuk D;Miller Z;Nakatani E;Schulte CF;Tolmie DE;Kent Wenger R;Yao H;Markley JL
通讯作者：
Markley JL
DOI：
10.1002/mrc.2526
发表时间：
2009-12
期刊：
Magnetic resonance in chemistry : MRC
影响因子：
--
作者：
Lewis IA;Schommer SC;Markley JL
通讯作者：
Markley JL