A mathematical model for the computation of the oxygen dissociation curve in human blood

The mathematical relations developed by various researchers for the oxygen dissociation curve are reviewed. Using well-known mechanisms of chemical kinetics of various species in the blood, we have developed a mathematical formula to compute the oxygen dissociation curve in the blood showing its dependence on the pH and PCO2. The functional form, proposed here, is much simpler in comparison to those available in the literature for use in the mathematical modelling of O2 transport in the pulmonary and systemic circulations. In the process, the well-known Hill's equation has been generalized showing an explicit dependence on PCO2 and pH. It is shown that the oxygen dissociation curve computed from our comparatively simpler equation, fits in fairly well with the documented data and shows realistic shift with PCO2 and pH.     

An estimate of global primary production in the ocean from satellite radiometer data

An estimate of global net primary production in the ocean hasbeen computed from the monthly mean near-surface chlorophyllfields for 1979–1986 obtained by the Nimbus 7 CZCS radiometer.Our model required information about the subsurface distributionof chlorophyll, the parameters of the photosynthesis-light relationship,the sun angle and cloudiness. The computations were partitionedamong 57 biogeochemical provinces that were specified from regionaloceanography and by examination of the chlorophyll fields. Makingdifferent assumptions about the overestimation of chlorophyllby the CZCS in turbid coastal areas, the global net primaryproduction from phytoplankton is given as 45–50 Gt C year^–1.This may be compared with current published estimates for landplants of 45–68 Gt C year^–1 and for coastal vegetationof 1.9 Gt C year^–1.     

Protein molecular weight computation from sedimentation velocity data

In ultracentrifugation, the concentration gradient of mono-disperse samples obtained by sedimentation velocity experiments is described by Gehatia's equation which holds several parameters including the sedimentation and diffusion constants. Once these two constants are known, the molecular weight follows from the Svedberg equation. A least squares method has been developed to derive the transport constants from the refractive index gradient curves. The method employs a mathematical model based on Gehatia's theory. A main feature of the model is the application of two sets of intermediate parameters via which the transport coefficients are much casier calculated than along a direct way. Furthermore some difficult to observe quantities cancel out. The square residues are minimised numerically. The potential errors introduced by this numerical minimalisation are shown to be unimportant compared to the unavoidable experimental errors.     

Automatic computation of enzyme kinetics by HPLC

Enzyme activity can be easily measured by HPLC using tracesof the product itself as an internal standard. Our procedureinvolved the development of an equation using the experimentaldata obtained in the kinetic assay. The entire procedure canthus be automated and a computer program is presented here forfacilitating the assay and saving time. The determination ofthe activity of NAD kinase is reported as an example. Received on March 15, 1990; accepted on May 17, 1990     

DISCO--a general computer program for the computation of acid dissociation constants of polyprotic molecules in water and biological fluids,from nuclear magnetic resonance data: application to polyamines

A new computer program, DISCO, running under Windows, has been developed under the project CSA98P22 falling within the Competitive Support Activities initiative launched within the EU 4th Framework Programme. DISCO allows the calculation of the stepwise acid dissociation constants of polyprotic molecules in water and in complex media (i.e., biofluids, etc.) from nuclear magnetic resonance (NMR) data (chemical shifts) by means of two derivative-free methods: Pit-mapping and Simplex. DISCO performances were tested using simulated-unaffected by experimental error-data sets, for systems having up to seven equilibrium constants and experimental NMR data of spermine, 6-monofluorospermine, and 6,6-difluorospermine, dissolved in D(2)O and in physiological solution (D(2)O/NaCl). Results demonstrated that (i) DISCO enables the determination of pK(A) values with high precision even when small-sized raw data sets are employed, when chemical shifts are measured with low precision (the usual condition in biofluids due to the impossibility to obtain narrow line shape), and when the guess solution, necessary as an initial step of the mathematical iterative process, is fixed within a large interval of variation; (ii) DISCO always converges to the root; (iii) DISCO permits the calculation of pK(A) values which lie within the observed pH range, independent of the narrowness of the pH range.     

Shotgun collision-induced dissociation of peptides using a time of flight mass analyzer

Parallel collision-induced dissociation (CID) of peptides rather than serial, as is customary, results in loss of the obvious parent-fragment ion lineage available from CID on a single ion. We report proof-of-principle results suggesting the feasibility of parallel peptide CID, referred to here as shotgun CID, for protein identification when using the measured mass accuracies available from a time of flight mass analyzer and currently available search routines such as SEQUEST. Additionally, we report that parent-fragment ion lineage may be reconstructed from information encoded in the chromatographic single ion current traces of peptides.