AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS
<p>Abstract</p> <p>Background</p> <p>Liquid chromatography-mass spectrometry (LC-MS) utilizing the high-resolution power of an orbitrap is an important analytical technique for both metabolomics and proteomics. Most important feature of the orbitrap is excellent mass ac...
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| Format: | Article |
| Language: | English |
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BMC
2011-06-01
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| Series: | BMC Bioinformatics |
| Online Access: | http://www.biomedcentral.com/1471-2105/12/259 |
| _version_ | 1811299281676533760 |
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| author | Ogasawara Naotake Morimoto Takuya Takahashi Hiroki Kanaya Shigehiko |
| author_facet | Ogasawara Naotake Morimoto Takuya Takahashi Hiroki Kanaya Shigehiko |
| author_sort | Ogasawara Naotake |
| collection | DOAJ |
| description | <p>Abstract</p> <p>Background</p> <p>Liquid chromatography-mass spectrometry (LC-MS) utilizing the high-resolution power of an orbitrap is an important analytical technique for both metabolomics and proteomics. Most important feature of the orbitrap is excellent mass accuracy. Thus, it is necessary to convert raw data to accurate and reliable <it>m/z </it>values for metabolic fingerprinting by high-resolution LC-MS.</p> <p>Results</p> <p>In the present study, we developed a novel, easy-to-use and straightforward <it>m/z </it>detection method, AMDORAP. For assessing the performance, we used real biological samples, <it>Bacillus subtilis </it>strains 168 and MGB874, in the positive mode by LC-orbitrap. For 14 identified compounds by measuring the authentic compounds, we compared obtained <it>m/z </it>values with other LC-MS processing tools. The errors by AMDORAP were distributed within ±3 ppm and showed the best performance in <it>m/z </it>value accuracy.</p> <p>Conclusions</p> <p>Our method can detect <it>m/z </it>values of biological samples much more accurately than other LC-MS analysis tools. AMDORAP allows us to address the relationships between biological effects and cellular metabolites based on accurate <it>m/z </it>values. Obtaining the accurate <it>m/z </it>values from raw data should be indispensable as a starting point for comparative LC-orbitrap analysis. AMDORAP is freely available under an open-source license at <url>http://amdorap.sourceforge.net/</url>.</p> |
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| format | Article |
| id | doaj.art-7765bc3d6f524eeabc3626b357c21153 |
| institution | Directory Open Access Journal |
| issn | 1471-2105 |
| language | English |
| last_indexed | 2024-04-13T06:32:55Z |
| publishDate | 2011-06-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Bioinformatics |
| spelling | doaj.art-7765bc3d6f524eeabc3626b357c211532022-12-22T02:58:02ZengBMCBMC Bioinformatics1471-21052011-06-0112125910.1186/1471-2105-12-259AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MSOgasawara NaotakeMorimoto TakuyaTakahashi HirokiKanaya Shigehiko<p>Abstract</p> <p>Background</p> <p>Liquid chromatography-mass spectrometry (LC-MS) utilizing the high-resolution power of an orbitrap is an important analytical technique for both metabolomics and proteomics. Most important feature of the orbitrap is excellent mass accuracy. Thus, it is necessary to convert raw data to accurate and reliable <it>m/z </it>values for metabolic fingerprinting by high-resolution LC-MS.</p> <p>Results</p> <p>In the present study, we developed a novel, easy-to-use and straightforward <it>m/z </it>detection method, AMDORAP. For assessing the performance, we used real biological samples, <it>Bacillus subtilis </it>strains 168 and MGB874, in the positive mode by LC-orbitrap. For 14 identified compounds by measuring the authentic compounds, we compared obtained <it>m/z </it>values with other LC-MS processing tools. The errors by AMDORAP were distributed within ±3 ppm and showed the best performance in <it>m/z </it>value accuracy.</p> <p>Conclusions</p> <p>Our method can detect <it>m/z </it>values of biological samples much more accurately than other LC-MS analysis tools. AMDORAP allows us to address the relationships between biological effects and cellular metabolites based on accurate <it>m/z </it>values. Obtaining the accurate <it>m/z </it>values from raw data should be indispensable as a starting point for comparative LC-orbitrap analysis. AMDORAP is freely available under an open-source license at <url>http://amdorap.sourceforge.net/</url>.</p>http://www.biomedcentral.com/1471-2105/12/259 |
| spellingShingle | Ogasawara Naotake Morimoto Takuya Takahashi Hiroki Kanaya Shigehiko AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS BMC Bioinformatics |
| title | AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS |
| title_full | AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS |
| title_fullStr | AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS |
| title_full_unstemmed | AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS |
| title_short | AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS |
| title_sort | amdorap non targeted metabolic profiling based on high resolution lc ms |
| url | http://www.biomedcentral.com/1471-2105/12/259 |
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