title: True ion pick (TIPick): a denoising and peak picking algorithm to extract ion signals from liquid chromatography/mass spectrometry data.
abstract: Liquid Chromatography-Time of Flight Mass Spectrometry has become an important technique for toxicological screening and metabolomics. We describe TIPick a novel algorithm that accurately and sensitively detects target compounds in biological samples. TIPick comprises two main steps: background subtraction and peak picking. By subtracting a blank chromatogram, TIPick eliminates chemical signals of blank injections and reduces false positive results. TIPick detects peaks by calculating the S(CC(INI)) values of extracted ion chromatograms (EICs) without considering peak shapes, and it is able to detect tailing and fronting peaks. TIPick also uses duplicate injections to enhance the signals of the peaks and thus improve the peak detection power. Commonly seen split peaks caused by either saturation of the mass spectrometer detector or a mathematical background subtraction algorithm can be resolved by adjusting the mass error tolerance of the EICs and by comparing the EICs before and after background subtraction. The performance of TIPick was tested in a data set containing 297 standard mixtures; the recall, precision and F-score were 0.99, 0.97 and 0.98, respectively. TIPick was successfully used to construct and analyze the NTU MetaCore metabolomics chemical standards library, and it was applied for toxicological screening and metabolomics studies.
authors: The Metabolomics Core Laboratory, Center of Genomic Medicine, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan, 106.
authors: Tsung-Jung
authors: TJ
authors: Ho
authors: Ching-Hua
authors: CH
authors: Kuo
authors: San-Yuan
authors: SY
authors: Wang
authors: Guan-Yuan
authors: GY
authors: Chen
authors: Yufeng J
authors: YJ
authors: Tseng
mesh_terms: D000465:Algorithms; D002047:Buprenorphine / Q000652:urine; D002853:Chromatography, Liquid / Q000379:methods*; D053593:Forensic Toxicology; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics; D008962:Models, Theoretical; D012815:Signal Processing, Computer-Assisted
chemical_list: D002047:Buprenorphine