Re-running analysis...
dSNAPAuto-mode run started at 14/02/2006 16:19:02
Started by user 'andrewp' on computer 'BAHEIJ' in domain 'CHEMISTRY'.
Pattern data directory: C:\_andy\_papers\dsnap_2\new\results\d\SelectedSamples.dat\
dSNAP working & output directory: C:\_andy\_papers\dsnap_2\new\results\d\dc\
Known phases data directory: <None>


Starting cluster analysis with options - Clustering: group average link method (Verbose Mode: 0 Debug Mode:0).

No additional fragment geometries added to the hit list.

A distance matrix of dimension (  72,  72) has been generated from an input data matrix of   72 rows and   40 columns
Labels are present on the input file
When calculating the matrix, lambda =  2.0
Equal weights are applied to all columns

          Metric multidimensional scaling for 72 hits
          -------------------------------------------

 All eigenvalues less than 0.0 are set to 0.0

 There are approximately 7 clusters

    n  Eigenvalue  Cumulative proportion  Change

    1   1.30751           0.38326         0.00000
    2   0.72666           0.59626         0.44424
    3   0.52003           0.74870         0.28435
    4   0.28666           0.83272         0.44878
    5   0.18834           0.88793         0.34299
    6   0.14906           0.93162         0.20851
    7   0.11920           0.96656         0.20035
    8   0.06363           0.98522         0.46616
    9   0.03135           0.99440         0.50741

 The Pearson correlation coefficient between observed and calculated distance matrices is 0.911
 The probability of this occuring by chance is  0.000
 The Spearman correlation coefficient between observed and calculated distance matrices is 0.894
 The probability of this occuring by chance is  0.000

 MMDS complete.

 Current cpu time is   121.84s

                    Dendrogram generation for 72 hits
                    ---------------------------------

 Program will use the group average link method.    

 Top 72 amalgamation steps:

 Clusters joined  Similarity level   Minimum distance   Number of clusters  Sum of squares  Similarity   n1   n2
      26      46     95.7000               0.0430             71              244.414        100.00000    1    1
      24      25     94.1000               0.0590             70              239.964         95.70000    1    1
      41      72     93.5000               0.0650             69              232.878         94.10000    1    1
      61      62     92.6000               0.0740             68              227.231         93.50000    1    1
      17      18     92.5000               0.0750             67              219.085         92.60000    1    1
      51      52     92.2000               0.0780             66              213.220         92.50000    1    1
      41      71     91.9500               0.0805             65              208.283         92.20000    2    1
      63      64     91.7000               0.0830             64              202.369         91.95000    1    1
      31      35     91.0000               0.0900             63              198.516         91.70000    1    1
      26      58     90.9500               0.0905             62              191.154         91.00000    2    1
      45      55     90.8000               0.0920             61              187.184         90.95000    1    1
       3      23     90.3000               0.0970             60              179.144         90.80000    1    1
      12      27     89.9000               0.1010             59              174.631         90.30000    1    1
      10      26     89.8333               0.1017             58              169.825         89.90000    1    3
      28      29     89.7000               0.1030             57              165.771         89.83334    1    1
       9      54     89.3000               0.1070             56              161.867         89.70000    1    1
      31      59     89.3000               0.1070             55              157.496         89.30000    2    1
      41      61     88.9000               0.1110             54              150.903         89.30000    3    2
       5      42     88.7000               0.1130             53              144.654         88.90000    1    1
       3       4     88.1500               0.1185             52              139.567         88.70000    2    1
      12      36     87.8500               0.1215             51              135.619         88.14999    2    1
      30      37     87.3000               0.1270             50              131.723         87.85000    1    1
      24      69     87.1000               0.1290             49              126.679         87.30000    2    1
       2      40     86.9000               0.1310             48              122.185         87.10000    1    1
       9      56     86.6500               0.1335             47              114.759         86.90000    2    1
      14      15     86.6000               0.1340             46              110.896         86.65000    1    1
      13      63     86.2000               0.1380             45              107.208         86.60000    1    2
      57      70     86.2000               0.1380             44              104.131         86.20000    1    1
      12      28     86.0333               0.1397             43               97.531         86.20000    3    2
       5      17     85.9500               0.1405             42               94.202         86.03333    2    2
      65      66     85.9000               0.1410             41               90.391         85.95000    1    1
       3      51     85.8167               0.1418             40               87.199         85.90000    3    2
      10      43     85.8000               0.1420             39               84.125         85.81667    4    1
       9      68     84.8000               0.1520             38               80.425         85.80000    3    1
      13      32     84.6333               0.1537             37               77.202         84.80000    3    1
      31      41     84.5400               0.1546             36               74.271         84.63333    3    5
      12      24     83.9467               0.1605             35               69.841         84.54000    5    3
       7      44     83.8000               0.1620             34               66.457         83.94666    1    1
      10      31     83.6575               0.1634             33               62.703         83.80000    5    8
      11      16     83.4000               0.1660             32               59.422         83.65750    1    1
       2      33     83.2500               0.1675             31               56.504         83.40000    2    1
      19      67     83.1000               0.1690             30               52.682         83.25000    1    1
      20      22     83.0000               0.1700             29               49.116         83.10000    1    1
       3      49     82.9200               0.1708             28               45.277         83.00000    5    1
       3      14     82.3667               0.1763             27               43.116         82.92000    6    2
      12      13     82.1656               0.1783             26               40.857         82.36667    8    4
       6      50     81.9000               0.1810             25               38.704         82.16563    1    1
       1      60     81.4000               0.1860             24               35.728         81.90000    1    1
       7       9     81.3875               0.1861             23               32.531         81.40000    2    4
      10      34     81.1000               0.1890             22               30.160         81.38750   13    1
      10      38     80.7143               0.1929             21               27.321         81.10000   14    1
       5      48     80.4000               0.1960             20               24.916         80.71429    4    1
       3      21     80.3750               0.1962             19               22.896         80.40000    8    1
      11      53     80.2000               0.1980             18               21.063         80.37500    2    1
      10      65     79.7867               0.2021             17               19.231         80.20000   15    2
       6      30     78.6500               0.2135             16               17.493         79.78667    2    2
       3      19     78.3778               0.2162             15               15.768         78.65000    9    2
       5      10     78.1318               0.2187             14               13.822         78.37778    5   17
       7      39     77.3167               0.2268             13               12.086         78.13177    6    1
       2      12     77.0694               0.2293             12               10.489         77.31667    3   12
       7      11     75.6381               0.2436             11                8.994         77.06944    7    3
       2      45     75.3933               0.2461             10                7.777         75.63810   15    2
       6      57     75.3500               0.2465              9                6.444         75.39333    4    2
       1       5     74.9659               0.2503              8                5.111         75.35000    2   22
       1       7     72.5038               0.2750              7                3.811         74.96591   24   10
       2       3     71.6305               0.2837              6                2.896         72.50375   17   11
       1       2     68.8412               0.3116              5                2.283         71.63049   34   28
       6       8     66.2833               0.3372              4                1.628         68.84118    6    1
       1      20     65.0516               0.3495              3                0.997         66.28333   62    2
       1       6     64.5438               0.3546              2                0.498         65.05161   64    7
       1      47     58.8873               0.4111              1                0.169         64.54375   71    1
 The dendrogram cut point is set at  0.27933

 Dendrogram analysis complete

 Current cpu time is   121.88s


             Generation of silhouettes
             -------------------------

           Hit no.  Cluster Silhouette
               22      3      0.485 *
               20      3      0.481 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
               30      4      0.380 *
               37      4      0.377 *
               50      4      0.317 *
               57      4      0.316 *
               70      4      0.270 *
                6      4      0.184 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
                3      5      0.530
               23      5      0.506
               52      5      0.495 *
               51      5      0.463 *
               15      5      0.460 *
                4      5      0.434 *
               49      5      0.365 *
               19      5      0.339 *
               21      5      0.306 *
               67      5      0.287 *
               14      5      0.270 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
               27      6      0.512
               25      6      0.491 *
               29      6      0.470 *
               36      6      0.455 *
               12      6      0.455 *
               69      6      0.427 *
               24      6      0.394 *
               28      6      0.387 *
               64      6      0.367 *
               13      6      0.345 *
               33      6      0.345 *
               32      6      0.328 *
               63      6      0.316 *
               40      6      0.303 *
               45      6      0.268 *
               55      6      0.259 *
                2      6      0.209 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
               10      7      0.408 *
               58      7      0.406 *
               26      7      0.386 *
               72      7      0.345 *
               46      7      0.332 *
               71      7      0.321 *
               41      7      0.317 *
               43      7      0.288 *
                7      7      0.251 *
               35      7      0.249 *
               66      7      0.244 *
               38      7      0.240 *
               34      7      0.234 *
               17      7      0.233 *
               62      7      0.232 *
               42      7      0.225 *
               65      7      0.218 *
                5      7      0.216 *
               68      7      0.215 *
               18      7      0.214 *
               31      7      0.208 *
               61      7      0.200 *
               59      7      0.197 *
                9      7      0.188 *
               54      7      0.167 *
               48      7      0.158 *
               16      7      0.147 *
               60      7      0.135 *
               56      7      0.132 *
               44      7      0.091 *
                1      7      0.083 *
               11      7      0.047 *
               39      7      0.008 *
               53      7     -0.046 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
 Possible problem entries are flagged with an asterix (*)


 Silhouettes complete.

 Current cpu time is   121.89s
 User name is: andrewp                       
 Hostname is: BAHEIJ                        

 Log file closed at local time: 16:19:04 and date: 14-Feb-2006
 (The time difference with respect to GMT (UTC) is:   +0 minutes.)

 ----------------------------------------------------------------------------------------------------


Original dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\d\dc\dendrogram_original.dat

Initial Program group assignments

Listing group members...

The current clusters at cut-level 0.721:

Group A (34):
Sample #     1:	ABUWEA                  
Sample #    60:	TNBSNI                  
Sample #     5:	ANSALC                  
Sample #    42:	KOGVUX                  
Sample #    17:	FIVGAT_02               
Sample #    18:	FIVGOH                  
Sample #    48:	MXSPCO_01               
Sample #    10:	ETETEC                  
Sample #    26:	FOMKIB01                
Sample #    46:	METTEK                  
Sample #    58:	TEJZOX                  
Sample #    43:	LINVEJ                  
Sample #    31:	GEVXEK                  
Sample #    35:	HIQBIS                  
Sample #    59:	TNBSCO                  
Sample #    41:	KODYIL                  
Sample #    72:	ZOZGAW                  
Sample #    71:	ZEFFUL                  
Sample #    61:	TSALCP01                
Sample #    62:	TSALCP02                
Sample #    34:	HIQBEO                  
Sample #    38:	JEVHEX_01               
Sample #    65:	VAJGAP_01               
Sample #    66:	VAJGAP_02               
Sample #     7:	AZILOK                  
Sample #    44:	METSUZ_01               
Sample #     9:	EGAPUX                  
Sample #    54:	QIGPOL                  
Sample #    56:	QIGQUS                  
Sample #    68:	WOJNUE                  
Sample #    39:	JEVHEX_02               
Sample #    11:	FAYMOI                  
Sample #    16:	FETLEW01                
Sample #    53:	QIGPIF                  

Group B (17):
Sample #     2:	ACUTAT                  
Sample #    40:	JUVRIB                  
Sample #    33:	HEJVIB                  
Sample #    12:	FEPSAV_01               
Sample #    27:	FOMKOH                  
Sample #    36:	ISUYAW                  
Sample #    28:	FOMKUN                  
Sample #    29:	FOMLAU                  
Sample #    24:	FOMKEX_01               
Sample #    25:	FOMKEX_02               
Sample #    69:	WUDMEN                  
Sample #    13:	FEPSAV_02               
Sample #    63:	UMOBAZ_01               
Sample #    64:	UMOBAZ_02               
Sample #    32:	GEVXEK01                
Sample #    45:	METSUZ_02               
Sample #    55:	QIGQOM                  

Group C (11):
Sample #     3:	AHIBIC                  
Sample #    23:	FOJDUE_02               
Sample #     4:	AHIBOI                  
Sample #    51:	QERNIK                  
Sample #    52:	QERPAE                  
Sample #    49:	MXSPCO_02               
Sample #    14:	FEPSEZ_01               
Sample #    15:	FEPSEZ_02               
Sample #    21:	FOJDOY_02               
Sample #    19:	FIWHID                  
Sample #    67:	VAJGET                  

Group D (2):
Sample #    20:	FOJDOY_01               
Sample #    22:	FOJDUE_01               

Group E (6):
Sample #     6:	ATECUX                  
Sample #    50:	OKOZET                  
Sample #    30:	GAJTER                  
Sample #    37:	JAFBAU                  
Sample #    57:	QUQMOE                  
Sample #    70:	YIHMAD                  

Group F (1):
Sample #     8:	DAXLIX                  

Group G (1):
Sample #    47:	MUYQIG                  



Previous dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\d\dc\dendrogram_modified.dat

User manually changed dendrogram at 14/02/2006 16:19:32
Listing group members...

The current clusters at cut-level 0.721:

Group A (34):
Sample #     1:	ABUWEA                  
Sample #    60:	TNBSNI                  
Sample #     5:	ANSALC                  
Sample #    42:	KOGVUX                  
Sample #    17:	FIVGAT_02               
Sample #    18:	FIVGOH                  
Sample #    48:	MXSPCO_01               
Sample #    10:	ETETEC                  
Sample #    26:	FOMKIB01                
Sample #    46:	METTEK                  
Sample #    58:	TEJZOX                  
Sample #    43:	LINVEJ                  
Sample #    31:	GEVXEK                  
Sample #    35:	HIQBIS                  
Sample #    59:	TNBSCO                  
Sample #    41:	KODYIL                  
Sample #    72:	ZOZGAW                  
Sample #    71:	ZEFFUL                  
Sample #    61:	TSALCP01                
Sample #    62:	TSALCP02                
Sample #    34:	HIQBEO                  
Sample #    38:	JEVHEX_01               
Sample #    65:	VAJGAP_01               
Sample #    66:	VAJGAP_02               
Sample #     7:	AZILOK                  
Sample #    44:	METSUZ_01               
Sample #     9:	EGAPUX                  
Sample #    54:	QIGPOL                  
Sample #    56:	QIGQUS                  
Sample #    68:	WOJNUE                  
Sample #    39:	JEVHEX_02               
Sample #    11:	FAYMOI                  
Sample #    16:	FETLEW01                
Sample #    53:	QIGPIF                  

Group B (17):
Sample #     2:	ACUTAT                  
Sample #    40:	JUVRIB                  
Sample #    33:	HEJVIB                  
Sample #    12:	FEPSAV_01               
Sample #    27:	FOMKOH                  
Sample #    36:	ISUYAW                  
Sample #    28:	FOMKUN                  
Sample #    29:	FOMLAU                  
Sample #    24:	FOMKEX_01               
Sample #    25:	FOMKEX_02               
Sample #    69:	WUDMEN                  
Sample #    13:	FEPSAV_02               
Sample #    63:	UMOBAZ_01               
Sample #    64:	UMOBAZ_02               
Sample #    32:	GEVXEK01                
Sample #    45:	METSUZ_02               
Sample #    55:	QIGQOM                  

Group C (11):
Sample #     3:	AHIBIC                  
Sample #    23:	FOJDUE_02               
Sample #     4:	AHIBOI                  
Sample #    51:	QERNIK                  
Sample #    52:	QERPAE                  
Sample #    49:	MXSPCO_02               
Sample #    14:	FEPSEZ_01               
Sample #    15:	FEPSEZ_02               
Sample #    21:	FOJDOY_02               
Sample #    19:	FIWHID                  
Sample #    67:	VAJGET                  

Group D (2):
Sample #    20:	FOJDOY_01               
Sample #    22:	FOJDUE_01               

Group E (6):
Sample #     6:	ATECUX                  
Sample #    50:	OKOZET                  
Sample #    30:	GAJTER                  
Sample #    37:	JAFBAU                  
Sample #    57:	QUQMOE                  
Sample #    70:	YIHMAD                  

Group F (1):
Sample #     8:	DAXLIX                  

Group G (1):
Sample #    47:	MUYQIG                  



Previous dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\d\dc\dendrogram_modified.dat

Initial Program group assignments

Listing group members...
