We present a new method for rejecting noise from HPLC-MS data sets. The algorithm reveals peptides at low concentrations by minimizing both the chemical and the random noise. The goal is reached through a systematic approach to characterize and remove the background. The data are represented as two-dimensional maps, in order to optimally exploit the complementary dimensions of separation of the peptides offered by the LC-MS technique. The virtual chromatograms, reconstructed from the spectrographic data, have proved to be more suitable to characterize the noise than the raw mass spectra. By means of wavelet analysis, it was possible to access both the chemical and the random noise, at different scales of the decomposition. The novel approach has proved to efficiently distinguish signal from noise and to selectively reject the background while preserving low-abundance peptides.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/ac800166w | DOI Listing |
J Comput Chem
January 2025
Pharmaceutical Chemistry Research Laboratory 1, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India.
Cyclooxygenase-2 (COX-2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), where it contributes to neuroinflammation. In silico virtual screening is pivotal in early-stage drug discovery; however, the absence of coding or machine learning expertise can impede the development of reliable computational models capable of accurately predicting inhibitor compounds based on their chemical structure.
View Article and Find Full Text PDFNutrients
December 2024
Department of Pharmacy, University of Napoli Federico II, Via D. Montesano 49, 80131 Naples, Italy.
Background/objectives: L. is rich in mucilage and is traditionally used for the management of numerous ailments including gastrointestinal disorders. Functional constipation (FC) is a gastrointestinal condition characterized by defecation anomalies such as infrequent stools, difficulty in stool passage, or both in the absence of pathological abnormalities.
View Article and Find Full Text PDFFoods
January 2025
Department of Bioconvergence, Hoseo University, Asan 31499, Republic of Korea.
Alzheimer's disease (AD) prevention is a critical challenge for aging societies, necessitating the exploration of food ingredients and whole foods as potential therapeutic agents. This study aimed to identify natural compounds (NCs) with therapeutic potential in AD using an innovative bioinformatics-integrated deep neural analysis approach, combining computational predictions with molecular docking and in vitro experiments for comprehensive evaluation. We employed the bioinformatics-integrated deep neural analysis of NCs for Disease Discovery (BioDeepNat) application in the data collected from chemical databases.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Department of Mechanical Engineering Technology, College of Applied Industrial Technology, Jazan University, Jazan 45142, Saudi Arabia.
This paper estimates friction stir welded joints' ultimate tensile strength (UTS) and hardness using six supervised machine learning models (viz., linear regression, support vector regression, decision tree regression, random forest regression, K-nearest neighbour, and artificial neural network). Tool traverse speed, tool rotational speed, pin diameter, shoulder diameter, tool offset, and tool tilt are the six input parameters in the 200 datasets for training and testing the models.
View Article and Find Full Text PDFPolymers (Basel)
December 2024
Hainan Engineering Research Center of Tropical Ocean Advanced Opto-Electrical Functional Materials, College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China.
Chrysoidin (CG) can be ingested into the human body through the skin and cause chronic toxicity, so the detection of CG levels in the environment is crucial. In this study, we synthesize F-Ag@ZIF-8/PVC molecular-imprinted membranes (FZAP-MIM) by an innovative combination of SERS detection, membrane separation, and a molecular-imprinted technique in order to perform the analysis of CG in water. The plasmonic MOF material as a SERS substrate helps to enrich the target and realize the spatial overlap of the target with the nanoparticle tip "hotspot".
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!