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There are too many drug detection methods to include machine learning and mass spectrometry technology to help

 Last Update: 2021-12-06
 Source: Internet
 Author: User

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[ Focus on Chemical Machinery Equipment Network ] Springer Nature’s professional academic journal "Nature-Machine Intelligence" published a computational biology research paper saying that researchers have found an automated and generative machine learning method that can only Using mass spectrometry to determine the chemical structure of unknown new psychotropic drugs, understanding these structures can help forensic laboratories identify suspected man-made drugs more quickly
.

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The paper pointed out that a large number of new psychotropic drugs appear on the illegal market every year.
These substances will cause similar psychoactive effects to known illegal drugs; however, because their synthesis method makes them chemically different, these drugs circumvent the existing The drug laws and regulations are even difficult to detect
.
Forensic laboratories use mass spectrometry to identify known man-made drugs in seized tablets or powders
.
However, to figure out the structure of a new man-made drug usually requires several weeks or months of work by chemists and other experimental techniques
.

In response to the above-mentioned problems, the corresponding author of the paper, Michael Skinned of the University of British Columbia, Canada, and colleagues used confidential data from forensic laboratories around the world to train a machine learning model to produce molecules with structures and properties similar to recent artificial drugs
.
The model subsequently produced a database containing the structure of one billion potential new psychotropic drugs
.

　　With the rapid development of detection methods, the analysis and detection methods of drugs and drugs are too numerous to list
.
Commonly used detection methods include spectroscopy and chromatographic mass spectrometry and other detection methods
.

　　They tested the model with the newly collected data after the model training, and found that this method can identify unknown man-made drugs using mass spectrometry alone
.
In instances where the exact structure is difficult to accurately determine, the structure suggested by the model is very similar to an unknown man-made drug
.
The author of the paper concluded that similar generation methods trained with other data sets can also help identify the structure of unknown molecules in other specific fields, such as identifying new stimulants or environmental pollutants
.

　　Drug detection by mass spectrometry technology:

　　Conventional detection methods for drugs and drugs have been developed relatively mature.
As early as the end of the 20th century and the beginning of this century, conventional detection techniques were applied to the detection of illegal drugs and prohibited explosives
.
For example, FTIR, Raman, chemiluminescence and other spectroscopy methods; GC-MS, LC-MS and other chromatographic mass spectrometry methods
.
Among them, chromatography-mass spectrometry technology has been widely used in drug identification of blood, urine, saliva and hair due to its high sensitivity and wide detection range
.

　　In recent years, ion mobility spectroscopy has received widespread attention and has undergone great development.
A variety of commercial equipment has been used in security inspections, customs, subways and other areas to detect drugs and explosives for contraband
.
Ion mobility spectroscopy is widely used in airports, subways, and customs for rapid drug spot detection because of its rapid screening
.
However, the resolution of portable ion mobility spectroscopy is low, and it is susceptible to interference from the matrix, and false alarms will inevitably occur in practical applications
.
Mass spectrometry has powerful qualitative analysis capabilities, and the use of it in conjunction with ion mobility spectroscopy can solve this problem well
.

　　In recent years, mass spectrometry imaging technology has also become a new hot spot in the field of imaging research.
Compared with traditional imaging methods, mass spectrometry imaging is still a relatively new imaging technology
.
It does not require fluorescent labels, complex sample pre-processing, and can provide rich spatial distribution information of the analyte.
Compared with nuclear magnetic resonance or positron emission computed tomography, mass spectrometry imaging has higher spatial resolution
.

　　Based on the advantages of open ion source mass spectrometry technology in the field of forensic science, it has been widely used in fingerprint analysis, document inspection, banned drugs and drug inspection, explosion and shooting residue analysis
.

　　Source: Instrument Information Network, China News Network

　　Original title: Drug detection methods are too numerous to enumerate machine learning, mass spectrometry technology to help

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