MSConvertGUI+seeMS導(dǎo)出質(zhì)譜離子峰進(jìn)行分析

MSConvertGUI + seeMS induced mass spectrometry ion peak for analysis

代謝組學(xué)（metabolomics） 是在后基因組學(xué)時(shí)代興起的一門跨領(lǐng)域?qū)W科， 其主要目標(biāo)是定量的研究生命體對(duì)外界刺激、 病理生理變化、 以及本身基因突變，而產(chǎn)生體內(nèi)代謝物水平的多元?jiǎng)討B(tài)反應(yīng)。 代謝組學(xué)分析可分為非靶向代謝組學(xué)（Untargeted metabolomics） 和靶向代謝組學(xué)（Targeted metabolomics） 。

Metabolomics is a cross-disciplinary discipline emerging in the post-genomics era, whose main objective is to quantitatively study the external stimuli, pathophysiological changes, and genetic mutations of living organisms, but produces in vivo metabolite level multivariate dynamic response. Metabonomics analysis can be divided into Untargeted metabolomics and Targeted metabolomics.

非靶向代謝組學(xué)是盡可能多地定性和相對(duì)定量生物體系中的代謝物， 最大限度反映總的代謝物信息。根據(jù)這一目的， 非靶向代謝組學(xué)常采用高分辨質(zhì)譜儀，如飛行時(shí)間質(zhì)譜、 四極桿-飛行時(shí)間質(zhì)譜、 Orbitrap 質(zhì)譜及 FT-ICR 質(zhì)譜等； 有利于檢測(cè)出盡可能多的代謝物和結(jié)構(gòu)鑒定。然而目前非靶向代謝組學(xué)方法在定量準(zhǔn)確性、 代謝物鑒定和后期數(shù)據(jù)處理等方面都存在著一定的局限性。 特別是對(duì)于原始離子峰的提取和分析，今天科研小汪給大家介紹一個(gè)可以將任何質(zhì)譜儀器采集的原始LC-MS數(shù)據(jù)直接一鍵式提取所有離子峰的方法，并進(jìn)行簡(jiǎn)要分析！~

Non-targeted metabonomics is to characterize and quantify as many metabolites as possible in biological systems and to reflect the total metabolite information to the maximum extent. For this purpose, non-target metabonomics is usually characterized by high resolution mass spectrometry, such as time-of-flight mass spectrometry, quadrupole-time-of-flight mass spectrometry, orbital rap mass spectrometry and FT-ICR mass spectrometry It is helpful to detect as many metabolites as possible and identify their structures. However, the current non-targeted metabonomics methods have some limitations in quantitative accuracy, metabolites identification and late data processing. In particular, for the extraction and analysis of the original ion peaks, today scientific researcher Xiaowang introduced a LC-MS method that can be used to directly extract all the ion peaks from the original LC-MS data collected by any mass spectrometer, and a brief analysis! ~

1、原始數(shù)據(jù)格式轉(zhuǎn)換。

1. Raw data format conversion.

現(xiàn)在質(zhì)譜儀器有很多，但是各個(gè)儀器都有自己的采集模式和分析軟件，產(chǎn)生的數(shù)據(jù)格式也不一樣，往往一些專業(yè)的代謝組學(xué)分析網(wǎng)站(Xcms or metlin)或者軟件都要求特定的數(shù)據(jù)格式，為了便于分析，我們先將這些數(shù)據(jù)轉(zhuǎn)換成統(tǒng)一格式。格式轉(zhuǎn)換軟件有很多，我給大家推薦的是ProteoWizard中的MSConvertGUI。這個(gè)軟件很好用，直接將數(shù)據(jù)導(dǎo)入后（Browse），選擇輸出格式(Output form), 一般為mzXML居多。然后點(diǎn)擊Start即可。

Now there are many mass spectrometer instruments, but each instrument has its own collection mode and analysis software, and the data format produced is also different, some professional metabonomics analysis web site (Xcms or metlin) or software requires specific data format, in order to facilitate analysis, we will first convert the data into a unified format. Format conversion software there are many, I would like to recommend to you is the proteizard msconvert Gui. This software is easy to use, directly after the data import (Browse) , choose Output form, generally mzXML in the majority. Then click Start.

2、將轉(zhuǎn)換的格式導(dǎo)入seeMS軟件提取離子峰（也可以導(dǎo)入Xcms等網(wǎng)站在線搜索）。

Import the converted format into the seeMS software to extract the ion peaks (you can also import online searches such as Xcms) .

如圖所示，用seeMS打開mzXML格式數(shù)據(jù)后，即可看到軟件提取的所有離子峰，包括保留時(shí)間，分子量，豐度值等

As you can see in figure, when you open up the data in the seeMS MZXML format, you can see all the ion peaks extracted by the software, including retention time, molecular weight, abundance, and so on

3、將seeMS軟件提取的離子峰導(dǎo)出到EXCEL并進(jìn)行分析。

3. Export the ionic peaks extracted by the seeMS software to EXCEL and analyze them.

我們將每組提取到的m/z，RT及intensity等信息復(fù)制到excel即可進(jìn)行差異倍數(shù)計(jì)算及PCA分析等（具體數(shù)據(jù)分析見EXCEL數(shù)據(jù)處理）。

The information of M/Z, RT and intensity extracted from each group is copied to EXCEL, and then the difference multiple and PCA can be calculated.

4、找出差異性成分并分析結(jié)果。

4. Find out what’s different and analyze the results.

我們將差異性成分再投到相應(yīng)軟件及網(wǎng)站進(jìn)行火山圖、熱圖等繪制，并進(jìn)一步進(jìn)行pathway等分析（具體代謝組學(xué)數(shù)據(jù)分析）

We put the differential components into the corresponding software and website for volcano mapping, thermal mapping, and further pathway analysis (specific metabolomic data analysis)