Exploratory applications

A. M. Gil, I. Duarte, E. Cabrita, B. J. Goodfellow, M. Spraul, R. Kerssebaum 2004, (Exploratory applications of diffusion ordered spectroscopy to liquid food an aid towards spectral assignment), Anal. Chim. Acta 506 (2), 215—223. 

Table IV. Exploratory applications of plant-derived lipoxygenases for flavor modifications of pollack surimi.

FIGURE 6.3 Workflow diagram of method development and qualification for exploratory application. 

METHOD DEVELOPMENT AND METHOD QUALIFICATION FOR EXPLORATORY APPLICATIONS... 

Determination of the appropriate level of documentation for an exploratory or advanced biomarker application is made by the organization or laboratory responsible for the biomarker study. In general, an analytical procedure and a validation memo containing the summary data should be adequate for exploratory application. For an advanced validation, the record keeping and reporting may be similar to that of the methods for PK support. The basic idea is that the data should be traceable and subjected to QC and QA review. The final method should be documented in an analytical procedure and the results presented in a validation report. 

The acceptance criteria for a novel biomarker can initially be determined by assay performance in prestudy method validation. Data obtained from the in-study validation using subject samples can then be used to refine the initial acceptance criteria set during the prestudy validation. For example, an assay with 50% total error may still be acceptable for detecting a twofold treatment effect observed in a clinical trial. Setting acceptance criteria a priori may not be appropriate (or even possible) in an exploratory application of novel biomarkers, since the values seen in the incurred samples may not be what is expected or predicted. 

This chapter has a threefold mission to outline dimensional scaling concepts and methods, in qualitative fashion to survey exploratory applications thus far made to archetype problems of atomic and molecular physics, especially electronic structure and to highlight some opportunities and challenges. Curious visitors or prospective recruits to this young field will find roots and branches that extend to many other fields, some far distant from chemical physics. At present, however, the directly pertinent literature consists of only about 80 papers. These are listed here in an annotated bibliography [1-84] which also supplies some historical perspective. A complementary tour of elementary quantum mechanics in D-dimensions is provided in the next chapter. 

---