Re-running analysis...
dSNAPAuto-mode run started at 14/02/2006 14:49:33
Started by user 'andrewp' on computer 'BAHEIJ' in domain 'CHEMISTRY'.
Pattern data directory: C:\_andy\_papers\dsnap_2\new\results\a\SelectedSamples.dat\
dSNAP working & output directory: C:\_andy\_papers\dsnap_2\new\results\a\aa\
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 (  70,  70) has been generated from an input data matrix of   70 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 70 hits
          -------------------------------------------

 All eigenvalues less than 0.0 are set to 0.0

 There are approximately 7 clusters

    n  Eigenvalue  Cumulative proportion  Change

    1   0.66118           0.27719         0.00000
    2   0.52936           0.49912         0.19937
    3   0.39411           0.66435         0.25550
    4   0.20744           0.75131         0.47365
    5   0.20078           0.83549         0.03209
    6   0.15130           0.89892         0.24645
    7   0.09050           0.93686         0.40188
    8   0.06429           0.96381         0.28959
    9   0.04270           0.98171         0.33588

 The Pearson correlation coefficient between observed and calculated distance matrices is 0.914
 The probability of this occuring by chance is  0.000
 The Spearman correlation coefficient between observed and calculated distance matrices is 0.908
 The probability of this occuring by chance is  0.000

 MMDS complete.

 Current cpu time is   324.02s

                    Dendrogram generation for 70 hits
                    ---------------------------------

 Program will use the group average link method.    

 Top 70 amalgamation steps:

 Clusters joined  Similarity level   Minimum distance   Number of clusters  Sum of squares  Similarity   n1   n2
      40      41    100.0000               0.0000             69              166.134        100.00000    1    1
       7      11     97.2000               0.0280             68              161.818        100.00000    1    1
      52      59     96.9000               0.0310             67              158.838         97.20000    1    1
      17      18     96.6000               0.0340             66              155.769         96.90000    1    1
      39      45     96.1000               0.0390             65              150.708         96.60000    1    1
      51      58     96.1000               0.0390             64              144.932         96.10001    1    1
      16      17     95.9000               0.0410             63              142.561         96.10001    1    2
      26      37     94.8000               0.0520             62              137.434         95.90000    1    1
      49      50     94.7000               0.0530             61              134.905         94.80000    1    1
      47      48     94.5000               0.0550             60              131.858         94.70000    1    1
      27      70     93.9000               0.0610             59              127.364         94.50000    1    1
       2       3     93.6000               0.0640             58              124.870         93.90000    1    1
      21      46     93.6000               0.0640             57              121.342         93.60000    1    1
       8      34     93.3000               0.0670             56              118.568         93.60000    1    1
      22      51     93.2500               0.0675             55              115.874         93.30000    1    2
       6      63     93.0000               0.0700             54              113.466         93.25000    1    1
      26      38     92.9500               0.0705             53              110.525         93.00000    2    1
      22      26     92.7222               0.0728             52              108.137         92.95000    3    3
       7      13     92.5500               0.0745             51              105.812         92.72222    2    1
      49      64     92.3000               0.0770             50              103.207         92.55000    2    1
      31      54     92.2000               0.0780             49               99.971         92.30000    1    1
       2      62     92.0500               0.0795             48               94.411         92.20000    2    1
      33      57     91.8000               0.0820             47               91.135         92.05000    1    1
      22      27     91.6417               0.0836             46               87.721         91.80000    6    2
       1       2     91.5333               0.0847             45               85.525         91.64166    1    3
      21      30     91.3500               0.0865             44               82.921         91.53333    2    1
      40      65     90.9000               0.0910             43               80.495         91.35000    2    1
       6      32     90.1500               0.0985             42               77.597         90.90000    2    1
      10      47     90.0500               0.0995             41               74.927         90.15000    1    2
      56      66     89.8000               0.1020             40               71.762         90.05000    1    1
      33      44     89.5000               0.1050             39               69.093         89.80000    2    1
       1      42     89.3750               0.1062             38               65.639         89.50000    4    1
      22      60     89.2625               0.1074             37               63.249         89.37500    8    1
       5      40     89.2000               0.1080             36               61.018         89.26250    1    3
       9      36     89.2000               0.1080             35               58.763         89.20000    1    1
       6       7     89.1333               0.1087             34               56.634         89.20000    3    3
      21      22     88.5296               0.1147             33               54.420         89.13333    3    9
      28      69     88.2000               0.1180             32               52.316         88.52963    1    1
      43      68     88.2000               0.1180             31               49.494         88.20000    1    1
      19      52     87.5500               0.1245             30               45.330         88.20000    1    2
       5      49     87.4667               0.1253             29               43.135         87.55000    4    3
       6      21     87.4653               0.1253             28               41.057         87.46667    6   12
      16      19     87.0889               0.1291             27               39.163         87.46528    3    3
       8      12     86.6000               0.1340             26               37.035         87.08889    2    1
       6      35     86.3389               0.1366             25               35.216         86.60000   18    1
       9      56     85.7500               0.1425             24               33.563         86.33889    2    2
       1      14     85.6400               0.1436             23               31.691         85.75000    5    1
       6       9     85.2079               0.1479             22               29.325         85.64000   19    4
       8      28     85.1167               0.1488             21               27.563         85.20789    3    2
       1       6     84.3957               0.1560             20               25.617         85.11667    6   23
      10      33     84.0111               0.1599             19               23.689         84.39565    3    3
       4       5     83.4571               0.1654             18               21.572         84.01111    1    7
       1      29     82.4862               0.1751             17               19.969         83.45715   29    1
       8      10     82.0167               0.1798             16               18.221         82.48621    5    6
       1       4     81.1387               0.1886             15               16.452         82.01667   30    8
      16      39     81.0750               0.1892             14               14.987         81.13875    6    2
      16      23     80.2125               0.1979             13               13.373         81.07500    8    1
      20      31     80.1000               0.1990             12               11.723         80.21250    1    2
       1       8     78.9414               0.2106             11               10.338         80.10000   38   11
      25      61     76.0000               0.2400             10                8.951         78.94138    1    1
       1      16     74.8721               0.2513              9                7.372         76.00000   49    9
       1      25     72.6293               0.2737              8                6.277         74.87211   58    2
      20      55     71.8000               0.2820              7                4.867         72.62931    3    1
       1      24     69.1800               0.3082              6                3.546         71.80000   60    1
       1      43     67.2598               0.3274              5                2.640         69.18000   61    2
       1      20     64.0929               0.3591              4                1.712         67.25983   63    4
       1      67     62.1806               0.3782              3                1.092         64.09286   67    1
       1      15     60.2735               0.3973              2                0.539         62.18060   68    1
       1      53     57.8145               0.4219              1                0.178         60.27353   69    1
 The dendrogram cut point is set at  0.29510

 Dendrogram analysis complete

 Current cpu time is   324.05s


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

           Hit no.  Cluster Silhouette
               43      5      0.681
               68      5      0.670
            ~~~~~~~~~~~~~~~~~~~~~~~~~
               54      6      0.499 *
               31      6      0.424 *
               20      6      0.344 *
               55      6      0.211 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
               13      7      0.573
               22      7      0.563
               26      7      0.560
               58      7      0.560
               11      7      0.553
                1      7      0.549
               51      7      0.542
                5      7      0.540
               70      7      0.532
               27      7      0.531
               37      7      0.523
                9      7      0.521
               38      7      0.521
               34      7      0.519
                7      7      0.518
               46      7      0.503
                6      7      0.498 *
               36      7      0.497 *
                8      7      0.495 *
               42      7      0.476 *
               30      7      0.473 *
               35      7      0.473 *
               21      7      0.470 *
               50      7      0.465 *
               66      7      0.464 *
                2      7      0.464 *
               59      7      0.449 *
               49      7      0.447 *
               10      7      0.446 *
               52      7      0.445 *
               60      7      0.437 *
               12      7      0.435 *
               63      7      0.433 *
               29      7      0.413 *
                3      7      0.410 *
               32      7      0.394 *
               65      7      0.388 *
               56      7      0.381 *
               62      7      0.374 *
               28      7      0.357 *
               40      7      0.350 *
               41      7      0.348 *
               23      7      0.332 *
               14      7      0.330 *
               57      7      0.325 *
               64      7      0.319 *
               48      7      0.319 *
                4      7      0.312 *
               17      7      0.303 *
               33      7      0.299 *
               69      7      0.290 *
               47      7      0.290 *
               19      7      0.262 *
               44      7      0.256 *
               25      7      0.254 *
               16      7      0.227 *
               45      7      0.210 *
               18      7      0.199 *
               39      7      0.186 *
               61      7      0.124 *
            ~~~~~~~~~~~~~~~~~~~~~~~~~
 Possible problem entries are flagged with an asterix (*)


 Silhouettes complete.

 Current cpu time is   324.06s
 User name is: andrewp                       
 Hostname is: BAHEIJ                        

 Log file closed at local time: 14:49:35 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\a\aa\dendrogram_original.dat

Initial Program group assignments

Listing group members...

The current clusters at cut-level 0.705:

Group A (60):
Sample #     1:	ABOBAU                  
Sample #     2:	ABOBEY_01               
Sample #     3:	ABOBEY_02               
Sample #    62:	SOFBOE_01               
Sample #    42:	KAHVAQ                  
Sample #    14:	DASSAR_02               
Sample #     6:	BEJSIS                  
Sample #    63:	SOFBOE_02               
Sample #    32:	HUXHAJ_01               
Sample #     7:	BEQNAM                  
Sample #    11:	BONDOX                  
Sample #    13:	DASSAR_01               
Sample #    21:	EZAPAW_01               
Sample #    46:	NAMDIP                  
Sample #    30:	GONYUD                  
Sample #    22:	EZAPAW_02               
Sample #    51:	OGIFUF_01               
Sample #    58:	QOQMEO_01               
Sample #    26:	FIWVAI                  
Sample #    37:	ITEKEX                  
Sample #    38:	JAFLIM                  
Sample #    27:	FIWXEO                  
Sample #    70:	XUXGIG                  
Sample #    60:	REBZUT                  
Sample #    35:	ILAPEQ                  
Sample #     9:	BIFBEX                  
Sample #    36:	ILAPIU                  
Sample #    56:	PUVHUJ_02               
Sample #    66:	WECCIQ                  
Sample #    29:	GADXOY_02               
Sample #     4:	AJIRIU                  
Sample #     5:	ATUSUD                  
Sample #    40:	JUGLUS                  
Sample #    41:	JUGLUS10                
Sample #    65:	UJOZAU_02               
Sample #    49:	ODUMIJ                  
Sample #    50:	ODUMOP                  
Sample #    64:	UJOZAU_01               
Sample #     8:	BERNUI                  
Sample #    34:	IJUVUE                  
Sample #    12:	CUPPUY                  
Sample #    28:	GADXOY_01               
Sample #    69:	XUXGEC                  
Sample #    10:	BIGMEJ                  
Sample #    47:	OCEPER_01               
Sample #    48:	OCEPER_02               
Sample #    33:	HUXHAJ_02               
Sample #    57:	QIGPAX                  
Sample #    44:	LADMIM                  
Sample #    16:	DEPLAL02                
Sample #    17:	DEPLAL03                
Sample #    18:	DEPLAL04                
Sample #    19:	EFASIN                  
Sample #    52:	OGIFUF_02               
Sample #    59:	QOQMEO_02               
Sample #    39:	JOGQAX                  
Sample #    45:	MAYQAE                  
Sample #    23:	FANLUB                  
Sample #    25:	FIHFIL                  
Sample #    61:	RUZFUN                  

Group B (1):
Sample #    24:	FIHFEH                  

Group C (2):
Sample #    43:	KAMGEK_02               
Sample #    68:	XAZMIU                  

Group D (4):
Sample #    20:	ENIPAS                  
Sample #    31:	GUNREM_01               
Sample #    54:	PAVBOD_01               
Sample #    55:	PAVBOD_02               

Group E (1):
Sample #    67:	WEPYUL_01               

Group F (1):
Sample #    15:	DEPLAL01                

Group G (1):
Sample #    53:	PAHKUE                  


User viewing results run at 15/02/2006 10:58:58

Previous dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\a\aa\dendrogram_modified.dat

Initial Program group assignments

Listing group members...

The current clusters at cut-level 0.705:

Group A (60):
Sample #     1:	ABOBAU                  
Sample #     2:	ABOBEY_01               
Sample #     3:	ABOBEY_02               
Sample #    62:	SOFBOE_01               
Sample #    42:	KAHVAQ                  
Sample #    14:	DASSAR_02               
Sample #     6:	BEJSIS                  
Sample #    63:	SOFBOE_02               
Sample #    32:	HUXHAJ_01               
Sample #     7:	BEQNAM                  
Sample #    11:	BONDOX                  
Sample #    13:	DASSAR_01               
Sample #    21:	EZAPAW_01               
Sample #    46:	NAMDIP                  
Sample #    30:	GONYUD                  
Sample #    22:	EZAPAW_02               
Sample #    51:	OGIFUF_01               
Sample #    58:	QOQMEO_01               
Sample #    26:	FIWVAI                  
Sample #    37:	ITEKEX                  
Sample #    38:	JAFLIM                  
Sample #    27:	FIWXEO                  
Sample #    70:	XUXGIG                  
Sample #    60:	REBZUT                  
Sample #    35:	ILAPEQ                  
Sample #     9:	BIFBEX                  
Sample #    36:	ILAPIU                  
Sample #    56:	PUVHUJ_02               
Sample #    66:	WECCIQ                  
Sample #    29:	GADXOY_02               
Sample #     4:	AJIRIU                  
Sample #     5:	ATUSUD                  
Sample #    40:	JUGLUS                  
Sample #    41:	JUGLUS10                
Sample #    65:	UJOZAU_02               
Sample #    49:	ODUMIJ                  
Sample #    50:	ODUMOP                  
Sample #    64:	UJOZAU_01               
Sample #     8:	BERNUI                  
Sample #    34:	IJUVUE                  
Sample #    12:	CUPPUY                  
Sample #    28:	GADXOY_01               
Sample #    69:	XUXGEC                  
Sample #    10:	BIGMEJ                  
Sample #    47:	OCEPER_01               
Sample #    48:	OCEPER_02               
Sample #    33:	HUXHAJ_02               
Sample #    57:	QIGPAX                  
Sample #    44:	LADMIM                  
Sample #    16:	DEPLAL02                
Sample #    17:	DEPLAL03                
Sample #    18:	DEPLAL04                
Sample #    19:	EFASIN                  
Sample #    52:	OGIFUF_02               
Sample #    59:	QOQMEO_02               
Sample #    39:	JOGQAX                  
Sample #    45:	MAYQAE                  
Sample #    23:	FANLUB                  
Sample #    25:	FIHFIL                  
Sample #    61:	RUZFUN                  

Group B (1):
Sample #    24:	FIHFEH                  

Group C (2):
Sample #    43:	KAMGEK_02               
Sample #    68:	XAZMIU                  

Group D (4):
Sample #    20:	ENIPAS                  
Sample #    31:	GUNREM_01               
Sample #    54:	PAVBOD_01               
Sample #    55:	PAVBOD_02               

Group E (1):
Sample #    67:	WEPYUL_01               

Group F (1):
Sample #    15:	DEPLAL01                

Group G (1):
Sample #    53:	PAHKUE                  


User viewing results run at 16/02/2006 19:27:31

Previous dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\a\aa\dendrogram_modified.dat

Initial Program group assignments

Listing group members...

The current clusters at cut-level 0.565:

Group A (70):
Sample #     1:	ABOBAU                  
Sample #     2:	ABOBEY_01               
Sample #     3:	ABOBEY_02               
Sample #    62:	SOFBOE_01               
Sample #    42:	KAHVAQ                  
Sample #    14:	DASSAR_02               
Sample #     6:	BEJSIS                  
Sample #    63:	SOFBOE_02               
Sample #    32:	HUXHAJ_01               
Sample #     7:	BEQNAM                  
Sample #    11:	BONDOX                  
Sample #    13:	DASSAR_01               
Sample #    21:	EZAPAW_01               
Sample #    46:	NAMDIP                  
Sample #    30:	GONYUD                  
Sample #    22:	EZAPAW_02               
Sample #    51:	OGIFUF_01               
Sample #    58:	QOQMEO_01               
Sample #    26:	FIWVAI                  
Sample #    37:	ITEKEX                  
Sample #    38:	JAFLIM                  
Sample #    27:	FIWXEO                  
Sample #    70:	XUXGIG                  
Sample #    60:	REBZUT                  
Sample #    35:	ILAPEQ                  
Sample #     9:	BIFBEX                  
Sample #    36:	ILAPIU                  
Sample #    56:	PUVHUJ_02               
Sample #    66:	WECCIQ                  
Sample #    29:	GADXOY_02               
Sample #     4:	AJIRIU                  
Sample #     5:	ATUSUD                  
Sample #    40:	JUGLUS                  
Sample #    41:	JUGLUS10                
Sample #    65:	UJOZAU_02               
Sample #    49:	ODUMIJ                  
Sample #    50:	ODUMOP                  
Sample #    64:	UJOZAU_01               
Sample #     8:	BERNUI                  
Sample #    34:	IJUVUE                  
Sample #    12:	CUPPUY                  
Sample #    28:	GADXOY_01               
Sample #    69:	XUXGEC                  
Sample #    10:	BIGMEJ                  
Sample #    47:	OCEPER_01               
Sample #    48:	OCEPER_02               
Sample #    33:	HUXHAJ_02               
Sample #    57:	QIGPAX                  
Sample #    44:	LADMIM                  
Sample #    16:	DEPLAL02                
Sample #    17:	DEPLAL03                
Sample #    18:	DEPLAL04                
Sample #    19:	EFASIN                  
Sample #    52:	OGIFUF_02               
Sample #    59:	QOQMEO_02               
Sample #    39:	JOGQAX                  
Sample #    45:	MAYQAE                  
Sample #    23:	FANLUB                  
Sample #    25:	FIHFIL                  
Sample #    61:	RUZFUN                  
Sample #    24:	FIHFEH                  
Sample #    43:	KAMGEK_02               
Sample #    68:	XAZMIU                  
Sample #    20:	ENIPAS                  
Sample #    31:	GUNREM_01               
Sample #    54:	PAVBOD_01               
Sample #    55:	PAVBOD_02               
Sample #    67:	WEPYUL_01               
Sample #    15:	DEPLAL01                
Sample #    53:	PAHKUE                  



Previous dendrogram saved as C:\_andy\_papers\dsnap_2\new\results\a\aa\dendrogram_modified.dat

User manually changed dendrogram at 16/02/2006 19:27:56
Listing group members...

The current clusters at cut-level 0.565:

Group A (70):
Sample #     1:	ABOBAU                  
Sample #     2:	ABOBEY_01               
Sample #     3:	ABOBEY_02               
Sample #    62:	SOFBOE_01               
Sample #    42:	KAHVAQ                  
Sample #    14:	DASSAR_02               
Sample #     6:	BEJSIS                  
Sample #    63:	SOFBOE_02               
Sample #    32:	HUXHAJ_01               
Sample #     7:	BEQNAM                  
Sample #    11:	BONDOX                  
Sample #    13:	DASSAR_01               
Sample #    21:	EZAPAW_01               
Sample #    46:	NAMDIP                  
Sample #    30:	GONYUD                  
Sample #    22:	EZAPAW_02               
Sample #    51:	OGIFUF_01               
Sample #    58:	QOQMEO_01               
Sample #    26:	FIWVAI                  
Sample #    37:	ITEKEX                  
Sample #    38:	JAFLIM                  
Sample #    27:	FIWXEO                  
Sample #    70:	XUXGIG                  
Sample #    60:	REBZUT                  
Sample #    35:	ILAPEQ                  
Sample #     9:	BIFBEX                  
Sample #    36:	ILAPIU                  
Sample #    56:	PUVHUJ_02               
Sample #    66:	WECCIQ                  
Sample #    29:	GADXOY_02               
Sample #     4:	AJIRIU                  
Sample #     5:	ATUSUD                  
Sample #    40:	JUGLUS                  
Sample #    41:	JUGLUS10                
Sample #    65:	UJOZAU_02               
Sample #    49:	ODUMIJ                  
Sample #    50:	ODUMOP                  
Sample #    64:	UJOZAU_01               
Sample #     8:	BERNUI                  
Sample #    34:	IJUVUE                  
Sample #    12:	CUPPUY                  
Sample #    28:	GADXOY_01               
Sample #    69:	XUXGEC                  
Sample #    10:	BIGMEJ                  
Sample #    47:	OCEPER_01               
Sample #    48:	OCEPER_02               
Sample #    33:	HUXHAJ_02               
Sample #    57:	QIGPAX                  
Sample #    44:	LADMIM                  
Sample #    16:	DEPLAL02                
Sample #    17:	DEPLAL03                
Sample #    18:	DEPLAL04                
Sample #    19:	EFASIN                  
Sample #    52:	OGIFUF_02               
Sample #    59:	QOQMEO_02               
Sample #    39:	JOGQAX                  
Sample #    45:	MAYQAE                  
Sample #    23:	FANLUB                  
Sample #    25:	FIHFIL                  
Sample #    61:	RUZFUN                  
Sample #    24:	FIHFEH                  
Sample #    43:	KAMGEK_02               
Sample #    68:	XAZMIU                  
Sample #    20:	ENIPAS                  
Sample #    31:	GUNREM_01               
Sample #    54:	PAVBOD_01               
Sample #    55:	PAVBOD_02               
Sample #    67:	WEPYUL_01               
Sample #    15:	DEPLAL01                
Sample #    53:	PAHKUE                  


