Data-independent acquisition (DIA)-based mass spectrometry is becoming an increasingly popular mass spectrometry acquisition strategy for carrying out quantitative proteomics experiments. Most of the popular DIA search engines make use of generated spectral libraries. However, the generation of high-quality spectral libraries for DIA data analysis remains a challenge, particularly because most such libraries are generated directly from data-dependent acquisition (DDA) data or are from prediction using models trained on DDA data. In this study, we developed Carafe, a tool that generates high-quality experiment-specific spectral libraries by training deep learning models directly on DIA data. We demonstrate the performance of Carafe on a wide range of DIA datasets, where we observe improved fragment ion intensity prediction and peptide detection relative to existing pretrained DDA models.
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http://dx.doi.org/10.1101/2024.10.15.618504 | DOI Listing |
J Am Soc Mass Spectrom
January 2025
Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8362, United States.
While gas chromatography mass spectrometry (GC-MS) has long been used to identify compounds in complex mixtures, this process is often subjective and time-consuming and leaves a large fraction of seemingly good-quality spectra unidentified. In this work, we describe a set of new mass spectral library-based methods to assist compound identification in complex mixtures. These methods employ mass spectral uniqueness and compound ubiquity of library entries alongside noise reduction and automated comparison of retention indices to library compounds.
View Article and Find Full Text PDFPLoS One
January 2025
Woodwell Climate Research Center, Falmouth, MA, United States of America.
Soil spectroscopy is a widely used method for estimating soil properties that are important to environmental and agricultural monitoring. However, a bottleneck to its more widespread adoption is the need for establishing large reference datasets for training machine learning (ML) models, which are called soil spectral libraries (SSLs). Similarly, the prediction capacity of new samples is also subject to the number and diversity of soil types and conditions represented in the SSLs.
View Article and Find Full Text PDFSci Total Environ
January 2025
Marine Toxicology, Institute of Marine Research, Bergen, Norway.
Polycyclic aromatic hydrocarbons (PAHs) are toxic contaminants with a widespread presence in diverse environmental contexts. Transformation processes of PAHs via degradation and biotransformation have parallels in humans, animals, plants, fungi, and bacteria. Mapping the transformation products of PAHs is therefore crucial for assessing their toxicological impact and developing effective monitoring strategies.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States.
Consumer products are a major source of chemicals that may pose a health risk. It is important to understand what chemicals are in these products to evaluate risk and assess new products for uncommon ingredients. Suspect screening analysis (SSA) using two-dimensional gas chromatography-high-resolution-time-of-flight/mass spectrometry (GCxGC-HR-TOF/MS) was applied to 92 consumer products from 5 categories.
View Article and Find Full Text PDFAnal Chem
January 2025
Particle Pollution and Prevention (LAP3), Department of Environmental Science and Engineering, Fudan University, Shanghai 200438, China.
Polycyclic aromatic hydrocarbons (PAHs) are pervasive environmental pollutants with significant health risks due to their carcinogenic, mutagenic, and teratogenic properties. Traditional methods for PAH identification, primarily relying on gas chromatography-mass spectrometry (GC-MS), utilize spectral library searches together with other techniques, such as mass defect analysis. However, these methods are limited by incomplete spectral libraries and a high false positive rate.
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