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PubMed1991

MACSPEC--a software system for fully automatic processing and analysis of large series of NMR spectra.

In vivo NMR spectroscopy often accumulates a large number of spectra (typically 100 individual files or even more) to follow metabolic changes with high time-resolution. The analysis of these spectra is very time-consuming for the spectroscopist and, furthermore, it requires the spectrometer's computer, needed for control of experiments. Here we report the software system MACSPEC developed for automatic processing and analysis of large series of individual NMR spectra on a peripheral personal computer. With this software the spectrometer's computer is kept available for experiments, and the necessary interaction of the spectroscopist is limited to a definition of the processing conditions at the beginning of the data analysis.

Electronic Data Processing↗

PubMedDate not supplied

A PC-based 3D imaging system: algorithms, software, and hardware considerations.

Three-dimensional (3D) imaging in medicine is known to produce easily and quickly derivable medically relevant information, especially in complex situations. We intend to demonstrate in this paper, that with an appropriate choice of approaches and a proper design of algorithms and software, it is possible to develop a low-cost 3D imaging system that can provide a level of performance sufficient to meet the daily case load in an individual or even group-practice situation. We describe hardware considerations of a generic system and give an example of a specific system we used for our implementation. Given a 3D image as a stack of slices, we generate a packed binary cubic voxel array, by combining segmentation (density thresholding), interpolation, and packing in an efficient way. Since threshold-based segmentation is very often not perfect, object-like structures and noise clutter the binary scene. We utilize an effective mechanism to isolate the object from this clutter by tracking a specified, connected surface of the object. The surface description thus obtained is rendered to create a depiction of the surface on a 2D display screen. Efficient implementation of hidden-part removal and image-space shading and a simple and fast antialiasing technique provide a level of performance which otherwise would not have been possible in a PC environment. We outline our software emphasizing some design aspects and present some clinical examples.

Algorithms↗

PubMed2006

Development and applications of a software tool for diarthrodial joint analysis.

This paper describes a new software environment for advanced analysis of diarthrodial joints. The new tool provides a number of elaboration functions to investigate the joint kinematics, bone anatomy, and ligament and tendon properties. In particular, the shapes and the contact points of the articulating surfaces can be displayed and analysed through 2D user-defined sections and fittings (lines or conics). Ligament behaviour can be evaluated during joint movement, through the computation of elongations, orientations, and fiber strain. Motion trajectories can be also analysed through the calculation of helical axes, instantaneous rotations, and displacements in specific user-chosen coordinate reference frames. The software has an user-friendly graphical interface to display four-dimensional data (time-space data) obtained from medical images, navigation systems, spatial linkages or digitalizers, and can also generate printable reports and multiple graphs as well as ASCII files that can be imported to spreadsheet programs such as Microsoft Excel.

Algorithms↗

PubMed2006

UCSF tomography: an integrated software suite for real-time electron microscopic tomographic data collection, alignment, and reconstruction.

A real-time alignment and reconstruction scheme for electron microscopic tomography (EMT) has been developed and integrated within our UCSF tomography data collection software. This newly integrated software suite provides full automation from data collection to real-time reconstruction by which the three-dimensional (3D) reconstructed volume is immediately made available at the end of each data collection. Real-time reconstruction is achieved by calculating a weighted back-projection on a small Linux cluster (five dual-processor compute nodes) concurrently with the UCSF tomography data collection running on the microscope's computer, and using the fiducial-marker free alignment data generated during the data collection process. The real-time reconstructed 3D volume provides users with immediate feedback to fully asses all aspects of the experiment ranging from sample choice, ice thickness, experimental parameters to the quality of specimen preparation. This information can be used to guide subsequent data collections. Access to the reconstruction is especially useful in low-dose cryo EMT where such information is very difficult to obtain due to extraordinary low signal to noise ratio in each 2D image. In our environment, we generally collect 2048 x 2048 pixel images which are subsequently computationally binned four-fold for the on-line reconstruction. Based upon experiments performed with thick and cryo specimens at various CCD magnifications (50000x-80000x), alignment accuracy is sufficient to support this reduced resolution but should be refined before calculating a full resolution reconstruction. The reduced resolution has proven to be quite adequate to assess sample quality, or to screen for the best data set for full-resolution reconstruction, significantly improving both productivity and efficiency of system resources. The total time from start of data collection to a final reconstructed volume (512 x 512 x 256 pixels) is about 50 min for a +/-70 degrees 2k x 2k pixel tilt series acquired at every 1 degrees.

Algorithms↗

PubMed2024

GRable Version 1.0: A Software Tool for Site-Specific Glycoform Analysis With Improved MS1-Based Glycopeptide Detection With Parallel Clustering and Confidence Evaluation With MS2 Information.

High-throughput intact glycopeptide analysis is crucial for elucidating the physiological and pathological status of the glycans attached to each glycoprotein. Mass spectrometry-based glycoproteomic methods are challenging because of the diversity and heterogeneity of glycan structures. Therefore, we developed an MS1-based site-specific glycoform analysis method named "Glycan heterogeneity-based Relational IDentification of Glycopeptide signals on Elution profile (Glyco-RIDGE)" for a more comprehensive analysis. This method detects glycopeptide signals as a cluster based on the mass and chromatographic properties of glycopeptides and then searches for each combination of core peptides and glycan compositions by matching their mass and retention time differences. Here, we developed a novel browser-based software named GRable for semi-automated Glyco-RIDGE analysis with significant improvements in glycopeptide detection algorithms, including "parallel clustering." This unique function improved the comprehensiveness of glycopeptide detection and allowed the analysis to focus on specific glycan structures, such as pauci-mannose. The other notable improvement is evaluating the "confidence level" of the GRable results, especially using MS2 information. This function facilitated reduced misassignment of the core peptide and glycan composition and improved the interpretation of the results. Additional improved points of the algorithms are "correction function" for accurate monoisotopic peak picking; one-to-one correspondence of clusters and core peptides even for multiply sialylated glycopeptides; and "inter-cluster analysis" function for understanding the reason for detected but unmatched clusters. The significance of these improvements was demonstrated using purified and crude glycoprotein samples, showing that GRable allowed site-specific glycoform analysis of intact sialylated glycoproteins on a large-scale and in-depth. Therefore, this software will help us analyze the status and changes in glycans to obtain biological and clinical insights into protein glycosylation by complementing the comprehensiveness of MS2-based glycoproteomics. GRable can be freely run online using a web browser via the GlyCosmos Portal (https://glycosmos.org/grable).

Glycopeptides↗

PubMed2005

Validation of a digital image processing software package for the in vivo measurement of wear in cemented Charnley total hip arthroplasties.

Computer-generated images were used to assess image processing software employed in the radiographic evaluation of penetration in total hip replacement. The images were corrupted using Laplacian noise and smoothed to simulate different modulation transfer functions in a range associated with hospital digital radiographic systems. With no corruption, the penetration depth measurements were both precise and accurate. However, as the noise increased so did the inaccuracy and imprecision to levels that may make changes in the penetration observed clinically difficult to discern between follow-up assessments. Simulated rotation of the wire marker produced significant bias in the measured penetration depth. The use of these simulated radiographs allows the evaluation of the software used to process the digital images alone rather than the whole measurement system.

Arthroplasty, Replacement, Hip↗

PubMed2003

A flexible software for tracking of markers used in human motion analysis.

In this work, we present a software for the tracking of markers used in human motion analysis. This software is based mainly on image sequences captured by video cameras and on image processing and computer vision tools. Unlike the optoelectronic systems, which record only the coordinates of the markers, a video-based system offers more visual information and flexibility which can be exploited in different applications. However, it needs a more complex tracking procedure concerned with the extraction and identification of the used markers. The tracking module presented here is divided into the following three procedures: segmentation, matching and prediction. The segmentation consists in extracting the objects of interest (markers). The matching is used to find the correspondence between the extracted objects in two consecutive frames. The prediction is important to limit the region of processing, thus reducing the execution time. Some results of the automatic tracking are presented together with their application in human motions analysis.

Algorithms↗

PubMed1999

A software implementation for detailed volume conductor modelling in electrophysiology using finite difference method.

There is an evolving need for new information available by employing patient tailored anatomically accurate computer models of the electrical properties of the human body. Because construction of a computer model can be difficult and laborious to perform sufficiently well, devised models have varied greatly in the level of anatomical accuracy incorporated in them. This has restricted the validity of conducted simulations. In the present study, a versatile software package was developed to transform anatomic voxel data into accurate finite difference method volume conductor models conveniently and in a short time. The package includes components for model construction, simulation, visualisation and detailed analysis of simulation output based on volume conductor theory. Due to the methods developed, models can comprise more anatomical details than the prior computer models. Several models have been constructed, for example, a highly detailed 3-D anatomically accurate computer model of the human thorax as a volume conductor utilising the US National Library of Medicine's (NLM) Visible Human Man (VHM) digital anatomy data. Based on the validation runs the developed software package is readily applicable in analysis of a wide range of bioelectric field problems.

Body Composition↗

PubMed2005

The case for open-source software in drug discovery.

Widespread adoption of open-source software for network infrastructure, web servers, code development, and operating systems leads one to ask how far it can go. Will "open source" spread broadly, or will it be restricted to niches frequented by hopeful hobbyists and midnight hackers? Here we identify reasons for the success of open-source software and predict how consumers in drug discovery will benefit from new open-source products that address their needs with increased flexibility and in ways complementary to proprietary options.

Access to Information↗

PubMed2005

Open-source software: not quite endsville.

Open-source software will never achieve ubiquity. There are environments in which it simply does not flourish. By its nature, open-source development requires free exchange of ideas, community involvement, and the efforts of talented and dedicated individuals. However, pressures can come from several sources that prevent this from happening. In addition, openness and complex licensing issues invite misuse and abuse. Care must be taken to avoid the pitfalls of open-source software.

Access to Information↗

PubMed2000

The development of a software program for analyzing spontaneous and externally elicited skin conductance changes in infants and adults.

OBJECTIVES: Changes in palmar and plantar skin conductance (SC) are due to outgoing bursts in the postganglionic efferent sympathetic cholinergic fibres, which responds to changes in central arousal state. The purpose of this study was designed to develop a software program for analyzing spontaneous and external elicited SC changes for infants and adults. METHODS: The program was designed to calculate the number and mean amplitude of the waves as well as the mean basal level in a given period. Different pre-set values for the minimum amplitude, maximum slope and minimum width of the spontaneous waves were used in the analysis program, and the results were compared with manually counted waves. The program was also used to perform coherent averaging of repeated elicited SC changes. For the mean elicited skin conductance responses, the latency time, response amplitude and recovery time were calculated. The habituation pattern could be calculated semi-automatically by analyzing each response. RESULTS: For SC waves, the minimum amplitude and the maximum slope should be, respectively, 0.02 microsiemens (microS) and 2 microS/s for infants and adults, and the width of the waves should be at least 1 s for adults, and unlimited for infants. The coherent average method was found to be a satisfactory method for revealing whether a subject responded to stimuli, and is recommended, especially for infants. CONCLUSIONS: Spontaneous and stimulated skin conductance are easily analyzed by this software program.

Adult↗

PubMed2004

Impact of different software implementations on the performance of the Maxmin method for diverse subset selection.

Besides the choice of an automated software method for selecting 'maximally diverse' compounds from a large pool of molecules, it is the implementation of the algorithm that critically determines the usefulness of the approach. The speed of execution of two implementations of the Maxmin algorithm is compared for the selection of maximally diverse subsets of large compound collections. Different versions of the software are compared using various C compiler options and Java virtual machines. The analysis shows that the Maxmin algorithm can be implemented in both languages yielding sufficient speed of execution. For large compound libraries the Java version outperformes the C version. While the Java version selects the same compounds independent of the virtual machine used, the C version produces slightly different subsets depending on the compiler and on the optimization settings.

Algorithms↗

PubMed2001

Open Source Software meets gene expression.

Use of the Open Source Software (OSS) development model has been crucial in a number of recent technological areas, including operating systems, applications and bioinformatics. The rationale for why OSS is often a better development model than proprietary development and some of the results of this model in the field of Gene Expression are reviewed. The paper concludes with a discussion of why funding agencies should endorse OSS and require funded software projects to be released Open Source.

Access to Information↗

PubMed2000

BALL--rapid software prototyping in computational molecular biology. Biochemicals Algorithms Library.

MOTIVATION: Rapid software prototyping can significantly reduce development times in the field of computational molecular biology and molecular modeling. Biochemical Algorithms Library (BALL) is an application framework in C++ that has been specifically designed for this purpose. RESULTS: BALL provides an extensive set of data structures as well as classes for molecular mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization. BALL has been carefully designed to be robust, easy to use, and open to extensions. Especially its extensibility which results from an object-oriented and generic programming approach distinguishes it from other software packages. BALL is well suited to serve as a public repository for reliable data structures and algorithms. We show in an example that the implementation of complex methods is greatly simplified when using the data structures and functionality provided by BALL.

Algorithms↗

PubMed2003

MADGE: scalable distributed data management software for cDNA microarrays.

MOTIVATION: The human genome project and the development of new high-throughput technologies have created unparalleled opportunities to study the mechanism of diseases, monitor the disease progression and evaluate effective therapies. Gene expression profiling is a critical tool to accomplish these goals. The use of nucleic acid microarrays to assess the gene expression of thousands of genes simultaneously has seen phenomenal growth over the past five years. Although commercial sources of microarrays exist, investigators wanting more flexibility in the genes represented on the array will turn to in-house production. The creation and use of cDNA microarrays is a complicated process that generates an enormous amount of information. Effective data management of this information is essential to efficiently access, analyze, troubleshoot and evaluate the microarray experiments. RESULTS: We have developed a distributable software package designed to track and store the various pieces of data generated by a cDNA microarray facility. This includes the clone collection storage data, annotation data, workflow queues, microarray data, data repositories, sample submission information, and project/investigator information. This application was designed using a 3-tier client server model. The data access layer (1st tier) contains the relational database system tuned to support a large number of transactions. The data services layer (2nd tier) is a distributed COM server with full database transaction support. The application layer (3rd tier) is an internet based user interface that contains both client and server side code for dynamic interactions with the user. AVAILABILITY: This software is freely available to academic institutions and non-profit organizations at http://www.genomics.mcg.edu/niddkbtc.

Database Management Systems↗

PubMed1991

Building structural models of peptides: a semi-automatic software.

We present a software package that allows the construction and display of structural models of proteins starting from the amino acid sequence written in the one-letter code of standard data bank format. The software includes a very fast and efficient algorithm aimed at finding the global energy minimum of the potential function describing the molecular interactions. The whole package is conceived to have maximum flexibility. Completely automatic procedures are envisaged for standard problems. For non-standard problems, the construction procedure can be interactively adopted to meet with different options.

Algorithms↗

PubMed2003

Cytoscape: a software environment for integrated models of biomolecular interaction networks.

Cytoscape is an open source software project for integrating biomolecular interaction networks with high-throughput expression data and other molecular states into a unified conceptual framework. Although applicable to any system of molecular components and interactions, Cytoscape is most powerful when used in conjunction with large databases of protein-protein, protein-DNA, and genetic interactions that are increasingly available for humans and model organisms. Cytoscape's software Core provides basic functionality to layout and query the network; to visually integrate the network with expression profiles, phenotypes, and other molecular states; and to link the network to databases of functional annotations. The Core is extensible through a straightforward plug-in architecture, allowing rapid development of additional computational analyses and features. Several case studies of Cytoscape plug-ins are surveyed, including a search for interaction pathways correlating with changes in gene expression, a study of protein complexes involved in cellular recovery to DNA damage, inference of a combined physical/functional interaction network for Halobacterium, and an interface to detailed stochastic/kinetic gene regulatory models.

Algorithms↗

PubMed2004

The Ensembl core software libraries.

Systems for managing genomic data must store a vast quantity of information. Ensembl stores these data in several MySQL databases. The core software libraries provide a practical and effective means for programmers to access these data. By encapsulating the underlying database structure, the libraries present end users with a simple, abstract interface to a complex data model. Programs that use the libraries rather than SQL to access the data are unaffected by most schema changes. The architecture of the core software libraries, the schema, and the factors influencing their design are described. All code and data are freely available.

Animals↗