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Compound mass spectrum information batch retrieval method based on R language

A compound and spectrum information technology, applied in the computer field, can solve problems such as time-consuming and labor-intensive efficiency, cumbersome process, and limited database retrieval, and achieve the effect of shortening the sorting time, avoiding instability, and reducing the time for sorting out reports

Active Publication Date: 2019-11-05
江苏省食品药品监督检验研究院
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] At present, the commonly used search methods for compound mass spectrometry databases and their defects include: (1) search one by one for the limited information of a single compound on the overseas website corresponding to the database (such as https: / / pubchem.ncbi.nlm.nih.gov / ; such as http: / / mona.fiehnlab.ucdavis.edu / )
Its disadvantages are: all the servers of the above-mentioned public databases are located abroad, and the search speed is greatly limited by the network speed, which often fails; only a single compound search is supported, the process is very cumbersome and the efficiency is extremely low; the rich experimental data cannot be re-deep to dig
Its disadvantages are: figure 1 As shown, the localization of this data structure solves the problem of limited retrieval of overseas databases, but it is completely unsuitable for manual reading, retrieval, and data mining.
If you still follow the traditional method, manually search one by one from overseas databases containing millions or even tens of millions of information, which is time-consuming, labor-intensive and inefficient, and it is even more impossible to directly read and search for source code data manually

Method used

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  • Compound mass spectrum information batch retrieval method based on R language
  • Compound mass spectrum information batch retrieval method based on R language
  • Compound mass spectrum information batch retrieval method based on R language

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Embodiment Construction

[0046] Embodiments of the present invention are described in detail below, examples of which are shown in the drawings, wherein the same or similar reference numerals denote the same or similar elements or elements having the same or similar functions throughout. The embodiments described below by referring to the figures are exemplary only for explaining the present invention and should not be construed as limiting the present invention.

[0047] A batch retrieval method for compound mass spectrum information based on R language, such as Figure 8 shown, including the following steps:

[0048] Step 1: Import the MoNA database as the main database for retrieval, and enter the list to be retrieved;

[0049] Step 2: Use the feature label "Name:" to determine the English names and positions of all compounds in the parent library, construct the data vector "position", and record the position information of each compound English name in the parent library; The position of the nam...

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Abstract

The invention provides a compound mass spectrum information batch retrieval method based on the R language. By conducing data cleaning, extracting position labels and keywords, establishing an appropriate data capture mode and adjusting the data arrangement form, compound mass spectrum information in external public databases such as Mona can be rapidly retrieved in batches, the search time is effectively shortened while the rapid batch local retrieval of hundreds of compounds is realized, and required information can be extracted according to actual application requirements to generate a summary report convenient to read.

Description

technical field [0001] The invention belongs to the field of computers, in particular to a batch retrieval method for compound mass spectrum information based on R language. Background technique [0002] With the rapid development of high-resolution mass spectrometry in recent years, a large number of public (including international co-constructed), commercial, and internal large-scale compound databases have emerged as the times require, and are widely used in life sciences, the environment, medicine, agriculture, and food science. all aspects of the research. Among them, the most commonly used public databases include Pubchem database, Chemspider database, Mona database, etc. The information of these databases comes from knowledge co-construction and sharing around the world. Retrieval, transfer and even understanding and application of comprehensive information. [0003] Take the Mona (Mass Bank of America) database as an example. This mass spectrometry database is a pu...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/40G16C20/90
CPCG16C20/40G16C20/90
Inventor 黄青钱翰宇张玫谭力贾蓓茜袁耀佐施海蔚罗楠张莹马跃新刘书娟
Owner 江苏省食品药品监督检验研究院
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