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Gaining knowledge from previously unexplained spectra-application of the PTM-Explorer software to detect PTM in HUPO BPP MS/MS data.

A novel software tool named PTM-Explorer has been applied to LC-MS/MS datasets acquired within the Human Proteome Organisation (HUPO) Brain Proteome Project (BPP). PTM-Explorer enables automatic identification of peptide MS/MS spectra that were not explained in typical sequence database searches. The main focus was detection of PTMs, but PTM-Explorer detects also unspecific peptide cleavage, mass measurement errors, experimental modifications, amino acid substitutions, transpeptidation products and unknown mass shifts. To avoid a combinatorial problem the search is restricted to a set of selected protein sequences, which stem from previous protein identifications using a common sequence database search. Prior to application to the HUPO BPP data, PTM-Explorer was evaluated on excellently manually characterized and evaluated LC-MS/MS data sets from Alpha-A-Crystallin gel spots obtained from mouse eye lens. Besides various PTMs including phosphorylation, a wealth of experimental modifications and unspecific cleavage products were successfully detected, completing the primary structure information of the measured proteins. Our results indicate that a large amount of MS/MS spectra that currently remain unidentified in standard database searches contain valuable information that can only be elucidated using suitable software tools.

Amino Acid Sequence↗

A hierarchical storage management (HSM) scheme for cost-effective on-line archival using lossy compression.

A hierarchical storage management (HSM) scheme for cost-effective on-line archival of image data using lossy compression is described. This HSM scheme also provides an off-site tape backup mechanism and disaster recovery. The full-resolution image data are viewed originally for primary diagnosis, then losslessly compressed and sent off site to a tape backup archive. In addition, the original data are wavelet lossy compressed (at approximately 25:1 for computed radiography, 10:1 for computed tomography, and 5:1 for magnetic resonance) and stored on a large RAID device for maximum cost-effective, on-line storage and immediate retrieval of images for review and comparison. This HSM scheme provides a solution to 4 problems in image archiving, namely cost-effective on-line storage, disaster recovery of data, off-site tape backup for the legal record, and maximum intermediate storage and retrieval through the use of on-site lossy compression.

Algorithms↗

[Use of a personal computer system at a cardio-pulmonary function laboratory for text processing, graphics and statistics].

To improve the off-line data processing a personal-computer-system was set up, including a HP-85A desk-computer with a dual-disc-drive, a plotter, a printer and a digitizer (graphical tablet). The application of the personal-computer-system is focused on the work up of medical reports and records, transformation of physiologic data into graphics (ergometric stress testing, myocardial function curve, lung mechanics) and on speeding up the flow and distribution of information. Further applications include a literature storage and retrieving system, the quantitative analysis of left ventricular wall motion by two dimensional echocardiography and a graphic aided system for medical statistics. Hopefully the data processing at a cardio-pulmonary function laboratory will lead to a better definition of diseased states in quantitative terms and by this support the rational basis for medical intervention. Slow communication of medical information is a critical factor in the practice of high quality medical care (cost/efficiency).

Computer Graphics↗

SDC experiences with large data bases.

SDC operates a large-data-base system that permits users all over the United States and in several foreign countries to search very large bibliographic files interactively, by means of a terminal and telephone connection. Developing extensive use of such systems requires not only technical considerations--such as proper selection and handling of data base elements--but also a massive educational effort, to help provide the large user community necessary to share the sizable costs of data base acquisition, file development, and storage. The growing acceptance of on-line retrieval services attests to the success of that effort, as well as to their inherent cost-effectiveness.

Computers↗

The usefulness of computers in managing the operation of a mammography screening practice.

A conventional desktop microcomputer can be programmed to carry out a wide variety of activities that are useful in the operation and management of a mammography screening practice. These include storage and retrieval of the records of screening examinations, direct entry of film interpretation data by the radiologist, automatic printing of examination reports, scheduling of screening appointments, tracking of follow-up procedures (including the generation of reminder letters to clients and referring physicians), and the conduct of medical audits of screening results. In general, computer-based activities can be completed more rapidly, more reliably, and at lower cost than the conventional operations they are designed to replace. All mammography screening practices can benefit from computer support.

Appointments and Schedules↗

The National Practitioner Data Bank: coping with the uncertainties.

The National Practitioner Data Bank is a database of adverse events involving physicians and other practitioners. Querying the database is mandatory for hospitals in several situations. So too, hospitals are required to report specified adverse events. Thus, hospitals need to be able to identify incidents that are reportable events, events that require them to update the databases, and any possible liability issues that may surround the hospital's reporting duties. The author argues that the regulations are unclear in addressing these issues. Likewise, he notes that practitioners should be aware of other problems with the reporting system, including the lack of sufficient Data Bank security.

Clinical Competence↗

CheD: chemical database compilation tool, Internet server, and client for SQL servers.

An efficient program, which runs on a personal computer, for the storage, retrieval, and processing of chemical information, is presented, The program can work both as a stand-alone application or in conjunction with a specifically written Web server application or with some standard SQL servers, e.g., Oracle, Interbase, and MS SQL. New types of data fields are introduced, e.g., arrays for spectral information storage, HTML and database links, and user-defined functions. CheD has an open architecture; thus, custom data types, controls, and services may be added. A WWW server application for chemical data retrieval features an easy and user-friendly installation on Windows NT or 95 platforms.

Journal Article↗

SIMAP--the similarity matrix of proteins.

MOTIVATION: Sequence similarity searches are of great importance in bioinformatics. Exhaustive searches for homologous proteins in databases are computationally expensive and can be replaced by a database of pre-calculated homologies in many cases. Retrieving similarities from an incrementally updated database instead of repeatedly recalculating them should provide homologs much faster and frees computational resources for other purposes. RESULTS: We have implemented SIMAP-a database containing the similarity space formed by almost all amino acid sequences from public databases and completely sequenced genomes. The database is capable of handling very large datasets and allows incremental updates. We have implemented a powerful backbone for similarity computation, which is based on FASTA heuristics. By providing WWW interfaces as well as web services, we make our data accessible to the worldwide community. We have also adapted procedures to detect putative orthologs as example applications. AVAILABILITY: The SIMAP portal page providing links to SIMAP services is publicly available: http://mips.gsf.de/services/analysis/simap/. The web services can be accessed under http://mips.gsf.de/proj/hobitws/services/RPCSimapService?wsdl and http://mips.gsf.de/proj/hobitws/services/DocSimapService?wsdl

Algorithms↗

Automatic prediction of protein domains from sequence information using a hybrid learning system.

MOTIVATION: We describe a novel method for detecting the domain structure of a protein from sequence information alone. The method is based on analyzing multiple sequence alignments that are derived from a database search. Multiple measures are defined to quantify the domain information content of each position along the sequence and are combined into a single predictor using a neural network. The output is further smoothed and post-processed using a probabilistic model to predict the most likely transition positions between domains. RESULTS: The method was assessed using the domain definitions in SCOP and CATH for proteins of known structure and was compared with several other existing methods. Our method performs well both in terms of accuracy and sensitivity. It improves significantly over the best methods available, even some of the semi-manual ones, while being fully automatic. Our method can also be used to suggest and verify domain partitions based on structural data. A few examples of predicted domain definitions and alternative partitions, as suggested by our method, are also discussed. AVAILABILITY: An online domain-prediction server is available at http://biozon.org/tools/domains/

Algorithms↗

Distributing medical images with internet technologies: a DICOM web server and a DICOM java viewer.

With the advent of filmless radiology, it becomes important to be able to distribute radiologic images digitally throughout an entire hospital. A new approach based on World Wide Web technologies was developed to accomplish this objective. This approach involves a Web server that allows the query and retrieval of images stored in a Digital Imaging and Communications in Medicine (DICOM) archive. The images can be viewed inside a Web browser with use of a small Java program known as the DICOM Java Viewer, which is executed inside the browser. The system offers several advantages over more traditional picture archiving and communication systems (PACS): It is easy to install and maintain, is platform independent, allows images to be manipulated and displayed efficiently, and is easy to integrate with existing systems that are already making use of Web technologies. The system is user-friendly and can easily be used from outside the hospital if a security policy is in place. The simplicity and flexibility of Internet technologies makes them highly preferable to the more complex PACS workstations. The system works well, especially with magnetic resonance and computed tomographic images, and can help improve and simplify interdepartmental relationships in a filmless hospital environment.

Computer Security↗

A computerised data base for the diagnosis of rare dysmorphic syndromes.

A system is described for the computerised storage and retrieval of information on rare dysmorphic syndromes. The clinician can ask a microcomputer for a list of syndromes with any logical combination of physical abnormalities. A descriptive title and full references are also provided on request. Similar systems would be applicable to other medical specialties.

Abnormalities, Multiple↗