arXiv research

The paper presents the application of Variational Autoencoders (VAE) for data dimensionality reduction and explorative analysis of mass spectrometry imaging data (MSI). The results confirm that VAEs are capable of detecting the patterns associated with the different tissue sub-types with performance than standard appro…

Deep Relevance Regularization improves neural network performance in tumor typing.

We study a simple modification to the conventional time of flight mass spectrometry (TOFMS) where a \emph{variable} and (pseudo)-\emph{random} pulsing rate is used which allows for traces from different pulses to overlap. This modification requires little alteration to the currently employed hardware. However, it requi…

Background: High-throughput proteomics techniques, such as mass spectrometry (MS)-based approaches, produce very high-dimensional data-sets. In a clinical setting one is often interested in how mass spectra differ between patients of different classes, for example spectra from healthy patients vs. spectra from patients…

When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this approach will fail to identify molecules that are not in the existing library. In r…

Motivation: Tumor classification using Imaging Mass Spectrometry (IMS) data has a high potential for future applications in pathology. Due to the complexity and size of the data, automated feature extraction and classification steps are required to fully process the data. Deep learning offers an approach to learn featu…

New method recovers relative rates in spatial compositional data from IMS.

New framework distinguishes lung cancer subtypes using MALDI mass spectrometry.

Mass spectrometry (MS) is an important technique for chemical profiling which calculates for a sample a high dimensional histogram-like spectrum. A crucial step of MS data processing is the peak picking which selects peaks containing information about molecules with high concentrations which are of interest in an MS in…

We present ChromAlignNet, a deep learning model for alignment of peaks in Gas Chromatography-Mass Spectrometry (GC-MS) data. In GC-MS data, a compound's retention time (RT) may not stay fixed across multiple chromatograms. To use GC-MS data for biomarker discovery requires alignment of identical analyte's RT from diffe…

Paper presents a method for identifying isotope envelopes in MALDI-ToF data.

Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…

Microbial identification is a central issue in microbiology, in particular in the fields of infectious diseases diagnosis and industrial quality control. The concept of species is tightly linked to the concept of biological and clinical classification where the proximity between species is generally measured in terms o…

Many proteoforms - arising from alternative splicing, post-translational modifications (PTMs), or paralogous genes - have distinct biological functions, such as histone PTM proteoforms. However, their quantification by existing bottom-up mass-spectrometry (MS) methods is undermined by peptide-specific biases. To avoid …

In this paper, we consider the problem of classification of $M$ high dimensional queries $y^1,\cdots,y^M\in B^S$ to $N$ high dimensional classes $x^1,\cdots,x^N\in A^S$ where $A$ and $B$ are discrete alphabets and the probabilistic model that relates data to the classes $P(x,y)$ is known. This problem has applications …

Tandem mass spectrometry (MS/MS) is a high-throughput technology used toidentify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which is representative of a peptide (protein subsequence) present in the original co…

As in many other scientific domains, we face a fundamental problem when using machine learning to identify proteins from mass spectrometry data: large ground truth datasets mapping inputs to correct outputs are extremely difficult to obtain. Instead, we have access to imperfect hand-coded models crafted by domain exper…

Selective prediction framework reduces errors in molecular structure identification from MS/MS.

Clustering in high-dimensional spaces is nowadays a recurrent problem in many scientific domains but remains a difficult task from both the clustering accuracy and the result understanding points of view. This paper presents a discriminative latent mixture (DLM) model which fits the data in a latent orthonormal discrim…

Random small feature subsets outperform FS in diverse datasets.

Personalized cancer vaccines are envisioned as the next generation rational cancer immunotherapy. The key step in developing personalized therapeutic cancer vaccines is to identify tumor-specific neoantigens that are on the surface of tumor cells. A promising method for this is through de novo peptide sequencing from m…

The most widely used technology to identify the proteins present in a complex biological sample is tandem mass spectrometry, which quickly produces a large collection of spectra representative of the peptides (i.e., protein subsequences) present in the original sample. In this work, we greatly expand the parameter lear…

New scalable algorithm for non-negative linear regression with entropy-regularized OT loss.

The PARAFAC2 is a multimodal factor analysis model suitable for analyzing multi-way data when one of the modes has incomparable observation units, for example because of differences in signal sampling or batch sizes. A fully probabilistic treatment of the PARAFAC2 is desirable in order to improve robustness to noise an…

SMM improves signal recovery from noisy data.

This work demonstrates the execution of a novel process model for knowledge discovery and data mining for metabolomics (MeKDDaM). It aims to illustrate MeKDDaM process model applicability using four different real-world applications and to highlight its strengths and unique features. The demonstrated applications provi…

Liquid chromatography coupled with tandem mass spectrometry, also known as shotgun proteomics, is a widely-used high-throughput technology for identifying proteins in complex biological samples. Analysis of the tens of thousands of fragmentation spectra produced by a typical shotgun proteomics experiment begins by assi…

In this paper, we study the challenge of feature selection based on a relatively small collection of sample pairs $\{(x_i, y_i)\}_{1 \leq i \leq m}$. The observations $y_i \in \mathbb{R}$ are thereby supposed to follow a noisy single-index model, depending on a certain set of signal variables. A major difficulty is tha…

Motivation: Post-database searching is a key procedure in peptide dentification with tandem mass spectrometry (MS/MS) strategies for refining peptide-spectrum matches (PSMs) generated by database search engines. Although many statistical and machine learning-based methods have been developed to improve the accuracy of …

The X-ADM mass is shown to be equivalent to the ADM mass, proving the X-positive mass theorem in all dimensions.

The paper studies nonlinear mass concepts in 3-manifolds with nonnegative scalar curvature.

Equivalence proven for isocapacitary mass notions.

A new method selects regions of interest in GC-MS data without prior target selection.

The paper defines a new mass quantity for 3-manifolds and proves a positive mass theorem.

Introduce new boundary mass for asymptotically flat half-manifolds

The paper establishes geometric inequalities for quasi-local masses.

We prove directly without using a density theorem that (i) the ADM mass defined in the usual way on an asymptotically flat manifold is equal to the mass defined intrinsically using Ricci tensor; (ii) the Hamiltonian formulation of center of mass and the center of mass defined intrinsically using Ricci tensor are the sa…

Continuous metrics on R^3 with specific properties have non-negative harmonic mass.

The paper examines mass aspects at future null infinity and limits of quasilocal mass.

Unified definition of mass aspect function for weakly regular hyperbolic manifolds.

Study the mass of flat 3-manifolds with boundary using specific methods.

Local mass perspective on Bayesian inference

On asymptotically flat and asymptotically hyperbolic manifolds, by evaluating the total mass via the Ricci tensor, we show that the limits of certain Brown-York type and Hawking type quasi-local mass integrals equal the total mass of the manifold in all dimensions.

Simple proof for sphere mass calculation.

New ADM mass definition for weakly regular manifolds.

New theorem for spacetime mass in noncompact regions.

New optimal transport method handles mass creation and destruction.

Study on residual Monge-Ampère mass for symmetric plurisubharmonic functions.