AIMC Topic: Mass Spectrometry

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Rapid Assessment of Opioid Exposure and Treatment in Cities Through Robotic Collection and Chemical Analysis of Wastewater.

Journal of medical toxicology : official journal of the American College of Medical Toxicology
INTRODUCTION: Accurate data regarding opioid use, overdose, and treatment is important in guiding community efforts at combating the opioid epidemic. Wastewater-based epidemiology (WBE) is a potential method to quantify community-level trends of opio...

In silico spectral libraries by deep learning facilitate data-independent acquisition proteomics.

Nature communications
Data-independent acquisition (DIA) is an emerging technology for quantitative proteomic analysis of large cohorts of samples. However, sample-specific spectral libraries built by data-dependent acquisition (DDA) experiments are required prior to DIA ...

The METLIN small molecule dataset for machine learning-based retention time prediction.

Nature communications
Machine learning has been extensively applied in small molecule analysis to predict a wide range of molecular properties and processes including mass spectrometry fragmentation or chromatographic retention time. However, current approaches for retent...

Characterization of phenolic compounds and aroma active compounds in feijoa juice from four New Zealand grown cultivars by LC-MS and HS-SPME-GC-O-MS.

Food research international (Ottawa, Ont.)
The phenolic compounds and aroma active compounds in feijoa (Acca sellowiana (O.Berg) Burret) juice from four New Zealand grown cultivars (Apollo, Unique, Opal Star, and Wiki Tu) were investigated. A high total phenolic content (maximum 1.89 mg GAE/m...

Machine learning distilled metabolite biomarkers for early stage renal injury.

Metabolomics : Official journal of the Metabolomic Society
INTRODUCTION: With chronic kidney disease (CKD), kidney becomes damaged overtime and fails to clean blood. Around 15% of US adults have CKD and nine in ten adults with CKD do not know they have it.

Histopathology-guided mass spectrometry differentiates benign nevi from malignant melanoma.

Journal of cutaneous pathology
PURPOSE: Distinguishing benign nevi from malignant melanoma using current histopathological criteria may be very challenging and is one the most difficult areas in dermatopathology. The goal of this study was to identify proteomic differences, which ...

DIA-NN: neural networks and interference correction enable deep proteome coverage in high throughput.

Nature methods
We present an easy-to-use integrated software suite, DIA-NN, that exploits deep neural networks and new quantification and signal correction strategies for the processing of data-independent acquisition (DIA) proteomics experiments. DIA-NN improves t...

Unsupervised machine learning for exploratory data analysis in imaging mass spectrometry.

Mass spectrometry reviews
Imaging mass spectrometry (IMS) is a rapidly advancing molecular imaging modality that can map the spatial distribution of molecules with high chemical specificity. IMS does not require prior tagging of molecular targets and is able to measure a larg...

Automating Complex, Multistep Processes on a Single Robotic Platform to Generate Reproducible Phosphoproteomic Data.

SLAS discovery : advancing life sciences R & D
Mass spectrometry-based phosphoproteomics holds promise for advancing drug treatment and disease diagnosis; however, its clinical translation has thus far been limited. This is in part due to an unstandardized and segmented sample preparation process...

Towards early monitoring of chemotherapy-induced drug resistance based on single cell metabolomics: Combining single-probe mass spectrometry with machine learning.

Analytica chimica acta
Despite the presence of methods evaluating drug resistance during chemotherapies, techniques, which allow for monitoring the degree of drug resistance in early chemotherapeutic stage from single cells in their native microenvironment, are still absen...