相关论文: Mass spectrometry analysis using MALDIquant

A desire to achieve large medical imaging datasets keeps increasing as machine learning algorithms, parallel computing, and hardware technology evolve. Accordingly, there is a growing demand in pooling data from multiple clinical and…

Estimating sample size and statistical power is an essential part of a good study design. This R package allows users to conduct power analysis based on Monte Carlo simulations in settings in which consideration of the correlations between…

Quantile-based approaches to the spectral analysis of time series have recently attracted a lot of attention. Despite a growing literature that contains various estimation proposals, no systematic methods for computing the new estimators…

As part of Mathematical Research Data Initiative (MaRDI), we have developed a way to preserve a software package into an easy to deploy and use sandbox environment we call a "runtime", via a program we developed called MaPS : MaRDI…

A key tool in the package of software available for the analysis of data from the SPI spectrometer of Integral is the SPIROS system developed at the University of Birmingham. Although intended primarily for the analysis of point sources and…

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…

We sought to develop a quantitative tool to quickly determine relative differences in MRI volumes both within and between large MR imaging cohorts (such as available in The Cancer Imaging Archive (TCIA)), in order to help determine the…

Among the different types of skin cancer, melanoma is considered to be the deadliest and is difficult to treat at advanced stages. Detection of melanoma at earlier stages can lead to reduced mortality rates. Desktop-based computer-aided…

Liquid Chromatography Mass Spectrometry (LC-MS) is an indispensable analytical technique in proteomics, metabolomics, and other life sciences. While OpenMS provides advanced open-source software for MS data analysis, its complexity can be…

Machine learning (ML) offers a collection of powerful approaches for detecting and modeling associations, often applied to data having a large number of features and/or complex associations. Currently, there are many tools to facilitate…

Radiative transfer is a key component in almost all astrophysical and cosmological simulations. We present Magritte: a modern open-source software library for 3D radiative transfer. It uses a deterministic ray-tracer and formal solver, i.e.…

Two blind source separation methods (Independent Component Analysis and Non-negative Matrix Factorization), developed initially for signal processing in engineering, found recently a number of applications in analysis of large-scale data in…

AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…

It is critical to accurately simulate data when employing Monte Carlo techniques and evaluating statistical methodology. Measurements are often correlated and high dimensional in this era of big data, such as data obtained in…

As genomic scale datasets motivate research on species tree inference, simulators of the multispecies coalescent (MSC) process are essential for the testing and evaluation of new inference methods. However, the simulators themselves must be…

We present gradiend, an open-source Python package that operationalizes the GRADIEND method for learning feature directions from factual-counterfactual MLM and CLM gradients in language models. The package provides a unified workflow for…

We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…

We present the W-SLDA Toolkit, a general-purpose software package for simulating ultracold Fermi gases within the framework of density functional theory and its time-dependent extensions. The toolkit enables fully microscopic studies of…

Accurate and efficient detection of ovarian cancer at early stages is critical to ensure proper treatments for patients. Among the first-line modalities investigated in studies of early diagnosis are features distilled from protein mass…