Sector map

Position in space SOCs and PTs are always represented in the same area of the sector map. The position of each SOC and PT is stable over displays of different drugs. 

Figure 27.4 Sector map display of the MGPS data mining profile for each drug, using a dictionary of medical terms. For full caption see page 673.

Chiral-response sector maps computed from first principles to describe chiral perturbations of nonchiral chromophores are a tool proposed recently [136, 155, 170] to study CD and OR. The computation of such sector maps has been inspired by the sector rules for ketones that are well known to chemists... 

Fig. 23 TDDFT sector maps calculated at the B3LYP/aug-cc-pVDZ level of theory for the circular dichroism induced in the carbonyl centered n-to-n transition of formaldehyde. The scan was performed 1.3 A above the chromophore plane using point charges of —O.le and +0.3e, respectively...

Fig. 24 3D isosurface (left) and a sector map (right, see also caption of Fig. 23) for the OR induced by a point charge in the —COO- chromophore, using B3LYP/aug-cc-pVDZ computations for a formate model. The perturbing charge had a value of — O.le... 

Another example for an application of computed sector maps is the OR of phenylalanine, as far as contributions from the phenyl group are concerned [155]. Sector maps for benzene were computed as shown in Fig. 25. The findings of [155] were in agreement with a revised sector rule for the phenyl chromophore by Pescitelli et al. who investigated a set of chiral molecules with phenyl substituents (PhCH(Me)R, with R = Et, "Pr, Pr, and Bu) [265],... 

Figure 2(b) represents the potential surface of the identical system, mapped onto the double-cover space [28], The latter is obtained simply by unwinding the encirclement angle < ), from 0 2ti to 0 4ti, such that two (internal) rotations around the Cl are represented as one in the page. The potential is therefore symmetric under the operation Rin defined as an internal rotation by 2n in the double space. To map back onto the single space, one cuts out a 271-wide sector from the double space. This is taken to be the 0 2ti sector in Fig. 2(b), but any 27i-wide sector would be acceptable. Which particular sector has been taken is represented by a cut line in the single space, so in Fig. 2(b) the cut line passes between < ) = 0 and 2n. Since the single space is the physical space, any observable obtained from the total (electronic + nuclear) wave function in this space must be independent of the position of the cut line. 

It should be pointed out that FAB, MALDI, and ESI can be used to provide ions for peptide mass maps or for microsequencing and that any kind of ion analyzer can support searches based only on molecular masses. Fragment or sequence ions are provided by instruments that can both select precursor ions and record their fragmentation. Such mass spectrometers include ion traps, Fourier transform ion cyclotron resonance, tandem quadrupole, tandem magnetic sector, several configurations of time-of-flight (TOF) analyzers, and hybrid systems such as quadrupole-TOF and ion trap-TOF analyzers. 

Public information about infrastructures and control systems is available to potential hackers and intruders. The availability of this infrastructure and vulnerability data was demonstrated by a university graduate student, whose dissertation reportedly mapped every business and industrial sector in the American economy to the fiber-... 

This survey area is situated in the Gardabani region, on the left bank of the river Iori, 30-40 km away from Tbilisi. It is in (II) Transcaucasus intermountain sector, (113) eastern molassa zone of sinking - within the river Kura intermountain trough, sligtly-folded Sartichala sub-zone, near the deep fault, to its East, or, as the author of the map calls it in the molassa zone of Gare Kakheti (II2/3) the so-called of tom molassa blankets. 

In particular, the two tt bonding electrons are equally distributed among the [three OC sectors. Figure 9.6 shows a computer-generated relief map of the jelectron density of CO taken from ref. 119. 

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