Selection for variables in quantitative structure-activity/property relationship studies - Comparison between methods of orthogonal descriptors and leaps-and-bounds regression analysis

In this paper, the comparison of orthogonal descriptors and Leaps-and-Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps-and-Bounds regression for the data set of nitrobenzenes used in this study. Leaps-and-Bounds regression can be used effectively for selection of variables in quantitative structure-activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.

Variable selection by orthogonal descriptors and prediction of R-f value of phenol and aniline derivatives

Orthogonal descriptors is a viable method for variable selection, but this method strongly depend on the orthogonalisation ordering of the descriptors. In this paper, we compared the different methods used for order the descriptors. It showed that better results could be achieved with the use of backward elimination ordering. We predicted R-f value of phenol and aniline derivatives by this method, and compared it with classical algorithms such as forward selection, backward elimination, and stepwise procedure. Some interesting hints were obtained.

WAVELENGTH POSITIONING ERRORS AND TRUE DETECTION LIMIT IN RELATION TO MULTICOMPONENT ANALYSIS TECHNIQUES FOR THE CORRECTION OF LINE INTERFERENCES IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

The present paper deals with the evaluation of the relative error (DELTA(A)) in estimated analyte concentrations originating from the wavelength positioning error in a sample scan when multicomponent analysis (MCA) techniques are used for correcting line interferences in inductively coupled plasma atomic emission spectrometry. In the theoretical part, a quantitative relation of DELTA(A) with the extent of line overlap, bandwidth and the magnitude of the positioning error is developed under the assumption of Gaussian line profiles. The measurements of eleven samples covering various typical line interferences showed that the calculated DELTA(A) generally agrees well with the experimental one. An expression of the true detection limit associated with MCA techniques was thus formulated. With MCA techniques, the determination of the analyte and interferent concentrations depend on each other while with conventional correction techniques, such as the three-point method, the estimate of interfering signals is independent of the analyte signals. Therefore. a given positioning error results in a larger DELTA(A) and hence a higher true detection limit in the case of MCA techniques than that in the case of conventional correction methods. although the latter could be a reasonable approximation of the former when the peak distance expressed in the effective width of the interfering line is larger than 0.4. In the light of the effect of wavelength positioning errors, MCA techniques have no advantages over conventional correction methods unless the former can bring an essential reduction ot the positioning error.

EVALUATION OF THE RELIABILITY OF KALMAN FILTERING RESULTS IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

This paper deals with the evaluation of the reliability of the analytical results obtained by Kalman filtering. Two criteria for evaluation were compared: one is based on the autocorrelation analysis of the innovation sequence, the so-called NAC criterion; the other is the innovations number, which actually is the autocorrelation coefficient of the innovation sequence at the initial wavelength. Both criteria allow compensation for the wavelength positioning errors in spectral scans, but there exists a difference in the way they work. The NAC criterion can provide information about the reliability of an individual result, which is very useful for the indication of unmodelled emissions, while the innovations number should be incorporated with the normalization of the innovations or seek the help of the sequence itself for the same purpose. The major limitation of the NAC criterion is that it does not allow the theoretical modelling of continuous backgrounds, which, however, is convenient in practical analysis and can be taken with the innovations number criterion.

EVALUATION OF THE EFFECT OF WAVELENGTH POSITIONING ERRORS ON KALMAN FILTERING RESULTS IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

This work evaluates the effect of wavelength positioning errors in spectral scans on analytical results when the Kalman filtering technique is used for the correction of line interferences in inductively coupled plasma atomic emission spectrometry (ICP-AES). The results show that a positioning accuracy of 0.1 pm is required in order to obtain accurate and precise estimates for analyte concentrations. The positioning error in sample scans is more crucial than that in model scans. The relative bias in measured analyte concentration originating from a positioning error in a sample scan increases linearly with an increase in the magnitude of the error and the peak distance of the overlapping lines, but is inversely proportional to the signal-to-background ratio. By the use of an optimization procedure for the positions of scans with the innovations number as the criterion, the wavelength positioning error can be reduced and, correspondingly, the accuracy and precision of analytical results improved.

IMPROVEMENT OF SELECTIVITY WITH NUMERICAL DERIVATIVE TECHNIQUES IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

One of the most attractive features of derivative spectrometry is its higher resolving power. In the present power, numerical derivative techniques are evaluated from the viewpoint of increase in selectivity, the latter being expressed in terms of the interferent equivalent concentration (IEC). Typical spectral interferences are covered, including flat background, sloped background, simple curved background and various types of line overlap with different overlapping degrees, which were defined as the ratio of the net interfering signal at the analysis wavelength to the peak signal of the interfering line. the IECs in the derivative spectra are decreased by one to two order of magnitudes compared to those in the original spectra, and in the most cases, assume values below the conventional detection limits. The overlapping degree is the dominant factor that determines whether an analysis line can be resolved from an interfering line with the derivative techniques. Generally, the second derivative technique is effective only for line overlap with an overlapping degree of less than 0.8. The effects of other factors such as line shape, data smoothing, step size and the intensity ratio of analyte to interferent on the performance of the derivative techniques are also discussed. All results are illustrated with practical examples.

Evidence for positive selection in phycoerythrin genes of red algae and cyanobacteria Prochlorococcus and Synechococcus

Because of the shortage of phycoerythrin (PE) gene sequences from rhodophytes, peBA encoding beta- and alpha-subunits of PE from three species of red algae (Ceramium boydenn, Halymenia sinensis, and Plocamium telfariae) were cloned and sequenced. Different selection forces have affected the evolution of PE lineages. 8.9 % of the codons were subject to positive selection within the PE lineages (excluding high-irradiance adapted Prochlorococcus). More than 40 % of the sites may be under positive selection, and nearly 20 % sites are weakly constraint sites in high-irradiance adapted Prochlorococcus. Sites most likely undergoing positive selection were found in the chromophore binding domains, suggesting that these sites have played important roles in environmental adaptation during PE diversification. Moreover, the heterogeneous distribution of positively selected sites along the PE gene was revealed from the comparison of low-irradiance adapted Prochlorococcus and marine Synechococcus, which firmly suggests that evolutionary patterns of PEs in these two lineages are significantly different.

A new method of Laminaria japonica strain selection and sporeling raising by the use of gametophyte clones

One-celled female and male gametophytes of three Laminaria japonica strains were isolated, cultured and gametophyte clones were formed. A technique combining strain selection with sporeling raising by the use of these female and male gametophyte clones was studied. Experiments on 9 different crossing combinations was conducted in November of 1997 in Qingdao, P. R. China. The main economic characteristics, frond length and fresh weight, of sporophytes of different crossing combinations were measured. F-1 sporophytes of No. 2 showed a higher fresh weight and longer length, therefore, No. 2 (Wh860 + x Lid) was selected as a good combination. Its parental female and male gametophyte clones are being mass cultured for sporeling production. By this method, the time needed for strain selection was shortened from 5-6 to 2 years. As compared with the routine method of sporeling raising by the collection of zoospores, the time of sporeling raising of this method decrease by 50%, and the production cost is also reduced by 50%. It is believed that this method will be labour and time saving and a more economic way for strain selection and sporeling raising in L. japonica cultivation industry.

Bioenergetic responses of sub-adult sea cucumber Apostichopus japonicus (Selenka) (Echinodermata: Holothuroidea) to temperature with special discussion regarding its southernmost distribution limit in China

1. This paper investigated the bioenergetic responses of the sea cucumber Apostichopus japonicus (wet weights of 36.5 +/- 1.2 g) to different water temperatures (5, 10, 15, 20, 25 and 30 degrees C) in the laboratory. 2. Results showed that theoretically the optimal temperatures for energy intake and scope for growth (SFG) of sub-adult A. japonicus was at 15.6 and 16.0 degrees C, respectively. The aestivation threshold temperature for this life-stage sea cucumber could be 29.0 degrees C by taking feeding cessation as the indication of aestivation. 3. Our data suggests that A. japonicus is thermo-sensitive to higher temperature, which prevents it from colonising sub-tropical coastal zones. Therefore, water temperature plays an important role in its southernmost distribution limit in China. 4. The potential impact of global ocean warming on A. japonicus might be a northward shift in the geographical distribution. Crown Copyright (C) 2009 Published by Elsevier Ltd, All rights reserved.

Divergent selection and realized heritability for growth in the Japanese scallop, Patinopecten yessoensis Jay

In order to improve the production and accurately estimate response to selection, divergent selection for growth in shell height was conducted in a cultured population of the Japanese scallop Patinopecten yessoensis. Applying the same selection intensity +/- 1.756 in upward and downward directions, three groups including two selected groups of Fast and Slow and one non-selected Control group were created, which were reared under the same environmental conditions at any stage. Differences always significantly existed among the three groups (P < 0.05), except for larvae at day 1 and at day 5, and in the order of Fast > Control > Slow. The average standardized response to selection (SR), realized heritability (h(R)2) and genetic gain (GG) was 0.473%, 0.269% and 7.85% for the Fast group and 0.381%, 0.217% and 6.60% for the Slow group respectively. Moreover, significant differences (P < 0.05) were detected between the fast and the slow lines in both SR and h(R)2, providing evidence for an asymmetric response in two directions. Performance in shell height is improved by 7.85% in the fast line after one generation selection, suggesting that mass selection for faster growth in a cultured population of the Japanese scallop is effective.

Production of a base population and its responses to F-1 selection in the bay scallop, Argopecten irradians irradians Lamarck (1819)

A base population of the bay scallop, Argopecten irradians irradians Lamarck, was produced by crossing two cultured bay scallop populations. After 1 year of rearing, the top 10% truncation selection of the top 10% (i=1.755) was carried out in the base population of about 1300 adults. A control parental group with a an identical number to the select parental group was randomly selected from the entire population before isolation of the select parental group. The result showed that, at the larval stage, the growth rate of larvae in the selected line was significantly higher than that of the control (P < 0.05), and that the genetic gain was 6.78%. Owing to the lower density of control at the spat stage, the mean shell length of the control line was larger than that of the select line at day 100. When the same density was adjusted between two lines in the grow-out stage (from day 100 to 160), the daily growth rate of the selected line was significantly higher than that of the control line (P < 0.05). Survival of the select line was significantly larger than that of the control line in the grow-out stage. In conclusion, the results obtained from this experiment indicate that selective breeding from a base population with a high genetic diversity established by mass spawning between different populations appears to be a promising method of genetic improvement in bay scallop, A. irradians irradians Lamarck.

Different responses to selection in two stocks of the bay scallop, Argopecten irradians irradians Lamarck (1819)

Two different stocks (A and B) of the bay scallop Argopecten irradialls irradians (Lamarck, 1819) were used to test mass selection on growth. Stock A was a descending stock from the initial introduction from U.S.A. in 1982, which had been cultured in China for about 20 years. Stock B was the third generation from a recent introduction from U.S.A. in 1999. Truncation selection was conducted by selecting the largest 11% scallops in shell length from Stock A and the largest 12.7% scallops from Stock B as parents for the respective selected groups. Before the removal of parents for truncation selection, equal numbers of scallops were randomly chosen from Stock A and B to serve as parents for the control groups. Offspring from the four groups were reared under the same hatchery, nursery, and grow-out conditions. Values of response to selection and realized heritability at larvae, spat and grow-out stages for Stock B were all significantly (P < 0.001) higher than its counterpart for Stock A. For Stock A, no significant response to selection was observed (P > 0.05) at any stage, and the realized heritability for shell length was 0.015 +/- 0.024 for larvae, 0.040 +/- 0.027 for spat, and 0.080 +/- 0.009 for grow-out, respectively. For Stock B, however, significant (P < 0.05) response to selection was observed, and the realized heritability for shell length was 0.511 +/- 0.010 for larvae, 0.341 +/- 0.022 for spat, and 0.338 +/- 0.015 for grow-out. On average, responses to selection at the three stages for Stock B was 30 x, 7.1 x, and 3 x higher than its counterpart for Stock A, respectively. Accordingly, realized heritability at above stages for Stock B was 33 X, 7.5 x, and 3.2 X higher than its counterpart for Stock A, respectively. Differences in response to selection and realized heritability between the two stocks are presumably due to differences in genetic variability. As the 20th generation from the initial introduction consisted of only 26 scallops, Stock A is known to be highly inbred, while inbreeding in Stock B is negligible. (C) 2004 Elsevier B.V. All rights reserved.

Sustained response to selection in an introduced population of the hermaphroditic bay scallop Argopecten irradians irradians Lamarck (1819)

Introduced species often start with limited genetic variability, which is problematic for selective breeding. The problem of inbreeding can be exasperated by hermaphroditism. The bay scallop Argopecten irradians irradians is a hermaphroditic species that has been introduced to and now supports a major aquaculture industry in China. Positive response to selection for fast growth was observed in one of the less inbred stocks in a previous study. In this study, we evaluated selection for the second generation to determine if response to selection can be sustained in this introduced population of a hermaphroditic species. Response to selection, realized heritability for the second generation, cumulative (over two generations), current (for the second generation) and residual (from the first generation) genetic gains were estimated by comparing three different types of lines: SS (selected for two generation), SC (selected for the first generation only) and CC (unselected for two generations). The SS line grew significantly faster (P < 0.05) than the other two lines, indicating that the second generation selection for faster growth is still effective. Response to selection and realized heritability for the second generation were 0.612 +/- 0.101 and 0.349 +/- 0.057, respectively, which are similar to those observed for the first generation. The cumulative, current, and residual gains were 17.56 +/- 5.30%, 10.63 +/- 2.46%, and 6.25 +/- 3.13%, respectively. The sustained response to selection for the second generation observed here suggests that considerable genetic variability exists in this population and that future efforts on selective breeding are likely to be fruitful. (c) 2005 Elsevier B.V. All rights reserved.

An application of the analytic hierarchy process and fuzzy logic inference in a decision support system for forage selection

Forage selection plays a prominent role in the process of returning cultivated lands back into grasslands. The conventional method of selecting forage species can only provide attempts for problem-solving without considering the relationships among the decision factors globally. Therefore, this study is dedicated to developing a decision support system to help farmers correctly select suitable forage species for the target sites. After collecting data through a field study, we developed this decision support system. It consists of three steps: (1) the analytic hierarchy process (AHP), (2) weights determination, and (3) decision making. In the first step, six factors influencing forage growth were selected by reviewing the related references and by interviewing experts. Then a fuzzy matrix was devised to determine the weight of each factor in the second step. Finally, a gradual alternative decision support system was created to help farmers choose suitable forage species for their lands in the third step. The results showed that the AHP and fuzzy logic are useful for forage selection decision making, and the proposed system can provide accurate results in a certain area (Gansu Province) of China.