Evolution of an Interchange Specification for Mass Spectrometric Data

Stranz, David D.; Campbell, S. S.; Christopher, R. K.; Watt, Jeffrey X.; Zakett, D.

doi:10.1520/stp13235s

Cited by 2 publications

(1 citation statement)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The electron multiplier was zeroed using the software provided with the instrument, with 100% A solvent flowing into the source from the split at 75 μL/min. To facilitate data processing, the raw HPLC−MS data were converted to the portable netCDF format and transferred to a UNIX workstation for analysis.…”

Section: Methodsmentioning

confidence: 99%

A Method for Quantitatively Differentiating Crude Natural Extracts Using High-Performance Liquid Chromatography−Electrospray Mass Spectrometry

et al. 1998

View full text Add to dashboard Cite

This paper describes a method for quantitatively differentiating crude natural extracts using high-performance liquid chromatography-electrospray mass spectrometry (HPLC-ESI-MS). The method involves performing an HPLC-MS analysis using standard reversed-phase C18 gradient separation on the crude extract. The HPLC system used in this study was a dual-column system designed to optimize throughput. Using image analysis techniques, the data are reduced to a list containing the m/z value and retention time of each ion. The ion lists are then compared in a pairwise fashion to compute a sample similarity index between two samples. The similarity index is based on the number of ions common to both and is scaled from 0 to 1. Extract controls were analyzed throughout a run of 88 unknown fungal extracts. The controls provided information about column and spectrometer stability and overall sensitivity. Pairwise comparison of all control samples indicates that the similarity index is high (0.8) for replicate samples. Comparison between the unknown extract samples produces a distribution of similarities ranging from replicates (0.8) to very dissimilar (0.1). This information can be used to judge the chemical diversity of natural extract samples, which is one approach to determining the quality of libraries being used for drug discovery via high-throughput screening.

show abstract

Section: Methodsmentioning

confidence: 99%

A Method for Quantitatively Differentiating Crude Natural Extracts Using High-Performance Liquid Chromatography−Electrospray Mass Spectrometry

et al. 1998

View full text Add to dashboard Cite

show abstract

Surface Science Spectra: Practical Aspects of Applying Transformation Modeling to Analytical Data

Lee

Gaarenstroom

1994

Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems

View full text Add to dashboard Cite

The new computer-based American Vacuum Society journal Surface Science Spectra is providing a unique test of the practicality of evolving analytical data standards. As with other analytical techniques, data items in surface analysis data records have proven difficult to define and classify. A major source of problems arises from the fact that different instrument design approaches to the same type of measurement lead to different parameterizations of instrument settings and specifications. Transformation modeling is a promising approach to generic data modeling in which each stage of an analytical measurement is described by a mathematical transformation. The transformation modeling formalism shows that, in principle, every analytical measurement can be modeled by a mathematical structure that specifies and organizes the information providing a complete, orthogonal description of the measurement. In practice, the feasibility of applying the formalism to a given type of measurement will depend on the availability of sufficiently accurate analytical transformations for the measurement.

show abstract

Evolution of an Interchange Specification for Mass Spectrometric Data

Cited by 2 publications

References 1 publication

A Method for Quantitatively Differentiating Crude Natural Extracts Using High-Performance Liquid Chromatography−Electrospray Mass Spectrometry

A Method for Quantitatively Differentiating Crude Natural Extracts Using High-Performance Liquid Chromatography−Electrospray Mass Spectrometry

Surface Science Spectra: Practical Aspects of Applying Transformation Modeling to Analytical Data

Contact Info

Product

Resources

About