Molecular Weight Search

Figure 6. Space group and molecular weight search in the Cambridge crystal...

Molecular weight Searches for spectra belonging to a defined molecular weight. Constraints like elements, required peaks etc. may be selected. 

Factual databases may provide the electronic version of printed catalogs on chemical compoimds. The catalogs of different suppliers of chemicals serve to identify chemical compounds with their appropriate synonyms, molecular formulas, molecular weight, structure diagrams, and - of course - the price. Sometimes the data are linked to other databases that contain additional information. Structure and substructure search possibihties have now been included in most of the databases of chemical suppliers. 

Zhang and co-workers worked on the structure-based, computer-assisted search for low molecular weight, non-peptidic protein tyrosine phosphate IB (PTPIB) inhibitors, also using the DOCK methodology [89], They identified several potent and selective PTPIB inhibitors by saeening the ACD. 

The search for new, high performance materials requites the synthesis of weU-defined, narrow molecular weight distribution, cycHc-free, homo- and copolymers. Synthesis of these polymers can be accompHshed by the kinetically controUed polymerization of the strained monomer. 

Durihg recent years a considerable amount of re-.search has been undertaken to understand what in the makeup of a polymer affects the processability. In the late 1980s, the Rubber Manufacturers Association in the United States undertook a research project with the Department of Polymer Engineering at the University of Akron to evaluate the laboratory equipment available using specially made butadiene-acrylonitrile polymers with different acrylonitrile levels, molecular weights, and molecular weight distributions. The results from the study confirmed that, from the processing variables viewpoint, the major factors are frequency (shear rate), temperature (temperature), and deformation (strain). 

In the course of these investigations it became apparent that the numerical values of AEmv s contained important information concerning molecular weight controlling events. Thus, it was decided to search the literature thoroughly and to assemble and evaluate available information in this regard. 

Molecular weight control becomes impossible when high molecular weights are searched for. The transfer constant is of the order of 10 41 mol 1 s 1. 

Attempts were then made, using these data, to identify the proteins by searching against known peptide databases, such as ProFound [14], PepSea [15] and MSFit [16] that contain the molecular weights of theoretically expected polypeptides obtained from a known protein using a specific enzyme. The molecular weights... 

Considering these situations, the observation of molecular weights, particularly by matrix-assisted laser desorption/ionization time-of-flight mass spectroscopy (MALDI-TOF MASS), is essential [33]. The operation is simple and enables us to observe the molecular ion peaks of CPOs with molecular weights exceeding 10,000. The quahty of the measurement is strongly dependent on the choice of the matrix. Therefore, the search for the best matrix for each CPO should be pursued. 

There are many additional combinations which may be employed. Any of these combinations of molecular weight data permit a singlevariable search for a followed by a direct calculation of K. 

Nowadays, MS is often no longer the analytical bottleneck, but rather what precedes it (sample preparation) and follows it (data handling, searching). Direct mass-spectrometric methods have to compete with the separation techniques such as GC, HPLC and SFC that are commonly used for quantitative analysis of polymer additives. Extract analysis has the general advantage that higher-molecular-weight (less-volatile) additives can be detected more readily than by direct analysis of the polymer compound. 

---