Abstract
In metabolomics, mass spectrometry is used to detect a large number of low-molecular substances in a single analysis. Such a capacity could have direct application in disease diagnostics. However, it is challenging because of the analysis complexity, and the search for a way to simplify it while maintaining the diagnostic capability is an urgent task. It has been proposed to use the metabolomic signature without complex data processing (mass peak detection, alignment, normalization, and identification of substances, as well as any complex statistical analysis) to make the analysis more simple and rapid. Methods: A label-free approach was implemented in the metabolomic signature, which makes the measurement of the actual or conditional concentrations unnecessary, uses only mass peak relations, and minimizes mass spectra processing. The approach was tested on the diagnosis of impaired glucose tolerance (IGT). Results: The label-free metabolic signature demonstrated a diagnostic accuracy for IGT equal to 88% (specificity 85%, sensitivity 90%, and area under receiver operating characteristic curve (AUC) of 0.91), which is considered to be a good quality for diagnostics. Conclusions: It is possible to compile label-free signatures for diseases that allow for diagnosing the disease in situ, i.e., right at the mass spectrometer without complex data processing. This achievement makes all mass spectrometers potentially versatile diagnostic devices and accelerates the introduction of metabolomics into medicine.
Highlights
Metabolomics has become a wide area of using “-omics” technologies for medical purposes, the results of which are promising for future implementation [1,2]
The Metabolomics Society states that it is worth noting that the study of metabolism at a global or “-omics” level is a fast-growing field that can have a profound impact on medical practice
The complexity of metabolomics methods makes it difficult to introduce them into medicine, and the search for a way to simplify them while maintaining diagnostic capabilities is an urgent task
Summary
Metabolomics has become a wide area of using “-omics” technologies for medical purposes, the results of which are promising for future implementation [1,2]. The Metabolomics Society states that it is worth noting that the study of metabolism at a global or “-omics” level is a fast-growing field that can have a profound impact on medical practice. It is expected that “the narrow range of chemical analyses in current use by the medical community today will be replaced in the future by analyses that reveal a far more comprehensive metabolic signature. This signature is expected to describe global biochemical aberrations that reflect patterns of variance in states of wellness, more accurately describe specific diseases and their progression, and greatly aid in differential diagnosis” [3]. This study tested the concept of whether it is possible to use the technological performance of mass spectrometry, while reducing all of the data processing procedures up until the simple work
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