Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science

Abstract

Abstract:The rapid growth of mass spectrometry (MS)-based computer software applications has been fueled by the unprecedented need to capture and analyze MS data and provide the information necessary for decision-making. Shorter timelines and a significantly greater number of samples has resulted in a tremendous focus on streamlined approaches that provide scientists, managers, and executives the capability to readily obtain, or even request, the necessary information that leads to accelerated product development. The generation of analytical data using roboticized high-throughput hardware has produced a bottleneck since data can be generated faster than it can be analyzed. New techniques including MS/MS and accurate mass experiments are feasible only using computers to capture and manage the enormous amounts of data necessary to perform the experiments. Whatever the nature of the experiments conducted, the MS analysis strategy is to extract the appropriate information required for decision-making in as facile a manner as possible. We will review here a survey of the creation of commercial and laboratory specific reference databases and associated searching algorithms and also recent efforts to introduce advanced processing and analysis algorithms to the hands of the masses, specifically as an aid to structure elucidation.

The Expanding Role of HPLC in Drug Discovery

“…Manual processing of so many samples would clearly render the data processing and data reporting rate-limiting. To address this, numerous groups have combined the power of vendor software programs that automate peak area determinations with visual basic programming to provide methods for data processing and data reporting [86][87][88]. Shown in Figure 11-13 is a partial summary report of a plate of eight reference compounds and 88 test compounds received from a drug discovery project.…”

Discovering Drugs through Biological Transformation: Role of Pharmacologically Active Metabolites in Drug Discovery

“…79 Advances in computer software technology have also greatly facilitated LC/MS data acquisition and interpretation. 80,81 LC/MS is a robust technique and is amenable to automation. 82 The ability to analyze samples from different sources and chemotypes on-line with such great speed and sensitivity using LC/MS has indeed revolutionized the drug discovery and development process.…”

“…By coupling liquid chromatography with mass spectrometry (LC/MS or LC/MS/MS), it is now possible to quantify and determine on-line the identity of drugs and metabolites of diverse structures in different biological systems with unprecedented speed, sensitivity, and specificity. − LC/MS, particularly in combination with atmospheric pressure ionization (electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI)) techniques, can now be used to analyze polar, nonvolatile, and thermally labile drugs and metabolites. − Less polar molecules can be analyzed with the recently introduced atmospheric pressure photoionization technique . Advances in computer software technology have also greatly facilitated LC/MS data acquisition and interpretation. , LC/MS is a robust technique and is amenable to automation . The ability to analyze samples from different sources and chemotypes on-line with such great speed and sensitivity using LC/MS has indeed revolutionized the drug discovery and development process.…”

Proteomics in Vaccinology and Immunobiology:An Informatics Perspective of the Immunone

“…Informatic support for proteomics is now well established, and it would be futile to reiterate the content of many useful reviews on the subject (see [79, 80, 81, 82] and references therein). Equally software for the analysis and exploration of proteomics is now well developed and widely distributed.…”