How to use Library Search Results to query the substance names of peaks in mass spectra?

Library Search Results are the results of querying the substance names of mass spectral peaks in mass spectrometry database software. To use Library Search Results to query the substance names of peaks in a mass spectrum, please follow these steps:

1. Acquire mass spectrometry data:

First, use a mass spectrometer (such as GC-MS, LC-MS, etc.) to analyze the sample and obtain mass spectrometry data (mass spectra).

2. Process mass spectrometry data:

Use mass spectrometry data processing software (such as Agilent MassHunter, Thermo Xcalibur, etc.) to process the mass spectrometry data, for example, baseline correction, peak identification, peak integration, etc.

3. Import into mass spectrometry database software:

Import the processed mass spectrometry data into mass spectrometry database software. Most mass spectrometry data processing software can integrate with mass spectrometry database software, such as the NIST Mass Spectral Library, Wiley Registry, etc.

4. Query substance names:

In the mass spectrometry database software, select the peak you want to query, then click 'Library Search' or a similar function. The software will match the mass spectrometry data of the selected peak with known compound mass spectrometry data in the database, providing several candidate compounds with the highest match scores. These results are usually sorted by match factor and reverse match factor.

5. Evaluate query results:

Carefully examine the candidate compounds in the Library Search Results. Evaluate the match factor, reverse match factor, and other relevant parameters (such as spectral similarity), and use experimental background and sample information to determine which candidate substance is likely the actual substance name.

It should be noted that Library Search Results only provide possible substance names, not definitive conclusions. In some cases, additional experimental verification (such as using standard samples for control experiments) or combining with other analytical techniques (such as infrared spectroscopy, nuclear magnetic resonance, etc.) may be needed to ensure correct substance identification.

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